CAS 871555-75-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

2.1.2 InChI

InChI=1S/C14H9ClF3NO2/c15-12-7-6-9(8-11(12)14(16,17)18)19-13(20)21-10-4-2-1-3-5-10/h1-8H,(H,19,20)

2.1.3 InChI Key

RDNQDSKTTPSVKZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)OC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

2. 871555-75-8

3. Phenyl (4-chloro-3-(trifluoromethyl)phenyl)carbamate

4. Schembl3644038

5. Akos008914635

6. Phenyl 4-chloro-3-(trifluoromethyl)phenylcarbamate

7. A1-34302

8. Phenyl(4-chloro-3-(trifluoromethyl)phenyl)carbamate

9. 4-chloro-3-(trifluoromethyl)phenylcarbamic Acid Phenyl Ester

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₉ClF₃NO₂
Molecular Weight	315.67 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	315.0273907 g/mol
Monoisotopic Mass	315.0273907 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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