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CHEMISTRY

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Chemistry

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Also known as: 873697-68-8, 3-cyano-2-fluoroaniline, Benzonitrile, 3-amino-2-fluoro-, Cyano(3-)-2-fluoroaniline, Amino-fluoro benzonitrile, Schembl663487

Molecular Formula

C₇H₅FN₂

Molecular Weight

136.13 g/mol

InChI Key

BFGCKEHSFRPNRZ-UHFFFAOYSA-N

CAS 873697-68-8

1 2D Structure

CAS 873697-68-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-2-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C7H5FN2/c8-7-5(4-9)2-1-3-6(7)10/h1-3H,10H2

2.1.3 InChI Key

BFGCKEHSFRPNRZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)N)F)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 873697-68-8

2. 3-cyano-2-fluoroaniline

3. Benzonitrile, 3-amino-2-fluoro-

4. Cyano(3-)-2-fluoroaniline

5. Amino-fluoro Benzonitrile

6. Schembl663487

7. 3-amino-2-fluoro-benzonitrile

8. Amy8729

9. Dtxsid70654630

10. Zinc8700947

11. Mfcd08062434

12. Akos006285224

13. Ab43380

14. As-42284

15. Ft-0678222

16. A21006

17. J-511539

2.3 Create Date

2009-05-30

3 Chemical and Physical Properties

Molecular Formula	C₇H₅FN₂
Molecular Weight	136.13 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	136.04367633 g/mol
Monoisotopic Mass	136.04367633 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	160
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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