Benzoin

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Also known as: 119-53-9, 2-hydroxy-1,2-diphenylethanone, 2-hydroxy-2-phenylacetophenone, Benzoylphenylcarbinol, Dl-benzoin, Ethanone, 2-hydroxy-1,2-diphenyl-

Molecular Formula

C₁₄H₁₂O₂

Molecular Weight

212.24 g/mol

InChI Key

ISAOCJYIOMOJEB-UHFFFAOYSA-N

FDA UNII

L7J6A1NE81

A white crystalline compound prepared by condensation of benzaldehyde in potassium cyanide and used in organic syntheses. This should not be confused with benzoin gum from STYRAX.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-1,2-diphenylethanone

2.1.2 InChI

InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

2.1.3 InChI Key

ISAOCJYIOMOJEB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

2.2 Other Identifiers

2.2.1 UNII

L7J6A1NE81

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2 Hydroxy 1,2 Diphenylethanone

2. 2-hydroxy-1,2-diphenylethanone

2.3.2 Depositor-Supplied Synonyms

1. 119-53-9

2. 2-hydroxy-1,2-diphenylethanone

3. 2-hydroxy-2-phenylacetophenone

4. Benzoylphenylcarbinol

5. Dl-benzoin

6. Ethanone, 2-hydroxy-1,2-diphenyl-

7. 579-44-2

8. Alpha-hydroxybenzyl Phenyl Ketone

9. Phenylbenzoyl Carbinol

10. (+-)-benzoin

11. 2-hydroxy-1,2-diphenylethan-1-one

12. Alpha-hydroxy-alpha-phenylacetophenone

13. Bitter Almond Oil Camphor

14. Aerozoin

15. Phenyl-alpha-hydroxybenzyl Ketone

16. Fema No. 2132

17. Nci-c50011

18. Acetophenone, 2-hydroxy-2-phenyl-

19. Benzoin Gum

20. Nsc 8082

21. Wy 42956

22. Hydroxy-2-phenyl Acetophenone

23. 2-hydroxy-1,2-diphenyl-ethanone

24. 2-hydroxy-1,2-di(phenyl)ethanone

25. Nsc-8082

26. A-hydroxybenzyl Phenyl Ketone

27. Chembl190677

28. L7j6a1ne81

29. Chebi:17682

30. 2-hydroxy-1,2-diphenyl Ethanone

31. Phenyl-.alpha.-hydroxybenzyl Ketone

32. Ketone, .alpha.-hydroxybenzyl Phenyl

33. Ncgc00091396-02

34. .alpha.-hydroxy-.alpha.-phenylacetophenone

35. Dsstox_cid_144

36. Dsstox_rid_75397

37. Dsstox_gsid_20144

38. Desyl Alcohol

39. Dl-benzoin; Desyl Alcohol;(+/-)-2-hydroxy-2-phenylacetophenone

40. Bitter-almond-oil Camphor

41. Ccris 75

42. Cas-119-53-9

43. (rs)-benzoin

44. Benzoin (van)

45. Hsdb 384

46. Ketone, Alpha-hydroxybenzyl Phenyl

47. Einecs 204-331-3

48. Einecs 209-441-5

49. Mfcd00004496

50. Fenyl-alpha-hydroxybenzylketon [czech]

51. Benzoine

52. Brn 0391839

53. Unii-l7j6a1ne81

54. Fenyl-alpha-hydroxybenzylketon

55. Wy-42956

56. Ai3-00851

57. Benzoin Absolute

58. Ccris 9123

59. Alpha-hydroxy-a-phenylacetophenone

60. Gum Benzoin, Siam

61. Phch(oh)coph

62. Phcoch(oh)ph

63. Benzoin, 98%

64. (+/-)-benzoin

65. (1)-2-hydroxy-1,2-diphenylethan-1-one

66. Benzoin, >=98%

67. Benzoin [mi]

68. (.+/-.)-benzoin

69. Wln: Qyr&vr

70. Schembl145

71. Ec 204-331-3

72. Hyperabsolute Benzoin, Siam

73. Benzoin, Analytical Standard

74. Oprea1_687165

75. 4-08-00-01279 (beilstein Handbook Reference)

76. 9000-72-0

77. Mls002152893

78. A-hydroxy-a-phenylacetophenone

79. Fema No. 2133

80. 2-hydroxy-2-phenyl-acetophenone

81. Benzoin, (+/-)-

82. Dtxsid1020144

83. Fenyl-.alpha.-hydroxybenzylketon

84. Bdbm22728

85. Fema 2132

86. Hsdb 1929

87. Nsc8082

88. Alpha -hydroxybenzyl Phenyl Ketone

89. Hms3039i03

90. Phenyl-alpha -hydroxybenzyl Ketone

91. .alpha.-hydroxybenzyl Phenyl Ketone

92. Hy-b1550

93. Tox21_111126

94. Tox21_201888

95. Tox21_302790

96. Stk358785

97. Akos000118894

98. Akos016038141

99. Tox21_111126_1

100. 2-hydroxy-1,2-diphenylethanone, 9ci

101. Benzoin 100 Microg/ml In Acetonitrile

102. Cs-w020562

103. Db14020

104. Alpha -hydroxy-alpha -phenylacetophenone

105. Ncgc00091396-01

106. Ncgc00091396-03

107. Ncgc00091396-05

108. Ncgc00256433-01

109. Ncgc00259437-01

110. Ac-11139

111. Benzoin, Vetec(tm) Reagent Grade, 98%

112. Bs-14748

113. Smr001224505

114. Db-018065

115. B0079

116. B0222

117. Benzoin Zone Refined (number Of Passes:40)

118. Benzoin, Purified By Sublimation, >=99.5%

119. Ft-0612530

120. Ft-0626841

121. Ft-0635908

122. Ft-0635909

123. C01408

124. D77908

125. (+/-)-2-hydroxy-1,2-diphenylethanone

126. A804309

127. Ae-848/06163047

128. Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-

129. Q426819

130. Sr-01000854680

131. J-004149

132. J-509605

133. Sr-01000854680-2

134. Z57160197

135. F0001-0307

136. Ethanone, 2-hydroxy-1,2-diphenyl-, Mixt. With Aloe, Storax And Tolu Balsam, Tincture

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂O₂
Molecular Weight	212.24 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	212.083729621 g/mol
Monoisotopic Mass	212.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

3. 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 0.5-5.0 G/KG, BETWEEN 1 OUNCE & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB).

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-156

4.2 Drug Indication

No approved therapeutic indications.

5 Pharmacology and Biochemistry

5.1 FDA Pharmacological Classification

5.1.1 Pharmacological Classes

Cell-mediated Immunity [PE]; Increased Histamine Release [PE]; Standardized Chemical Allergen [EPC]; Allergens [CS]

5.2 Absorption, Distribution and Excretion

Absorption