CAS 77326-36-4 2-Amino-6-fluorobenzonitrile (HCID 522659)

Names & identifiers

Preferred name: 2-Amino-6-fluorobenzonitrile
IUPAC: 2-amino-6-fluorobenzonitrile
English name: 2-Amino-6-fluorobenzonitrile
Molecular formula: C7H5FN2
Molecular weight: 136.13

Names & synonyms

2-Amino-6-fluorobenzonitrile77326-36-4EC 616-451-7DTXSID10335032RefChem:464771DTXCID60286121616-451-72-amino-6-fluoro-benzonitrile6-Fluoro-2-aminobenzonitrileMFCD000154772-Amino-6-fluorobenzo-nitrile2-Cyano-3-fluoroaniline

Show more names

2-Amino-6-fL2-AMino-6-fluorobenzfluoroanthranilontitrileAmino-6-fluorobenzonitrile2-Cyano-3-fluorophenylaMine6-AMINO-2-FLUOROBENZONITRILE2-FLUORO-6-AMINOBENZONITRILE

Benzonitrile, 2-amino-6-fluoro-MKH6CY3HWJ2-amino-6-fluoro-benzo-nitrile6-amino-2-fluorobenzenecarbonitrile6-Fluoroanthranilonitrile2-amino-6-fluorobenzenecarbonitrile6-Amino-2-fluorobenzenecarbonitrile; 6-Fluoro-2-aminobenzonitrile; 2-Cyano-3-fluorophenylamine; 2-Amino-6-fluoro-benzonitrile;BCP14112

Database identifiers

CAS: 77326-36-4
PubChem CID: 522659
DTXSID: DTXSID10335032
ChEMBL: CHEMBL5411612
UNII: MKH6CY3HWJ
EC Number: 616-451-7
Nikkaji: J307.946E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 125 · 125-128 °C (lit.)
Boiling point: 275.8 · 275.8±25.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform
form: Solid
pka: 0.8 · 0.80±0.10(Predicted)
color: Pale Yellow
BRN: 3588945 · 3588945
InChI: InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey: IQUNZGOZUJITBJ-UHFFFAOYSA-N
SMILES: C(#N)C1=C(F)C=CC=C1N
CAS DataBase Reference: 77326 · 77326-36-4(CAS DataBase Reference)
FDA UNII: 6 CY3HWJ · MKH6CY3HWJ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T,Xn
Risk Statements: 36 · 36-36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37/39-22
RIDADR: 3439 · 3439
WGK Germany: 2 · 2
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5597

Hazard Classes and CategoriesAcute Tox. 4 (18.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
ridadr: 3439
hs_code: 29269090
risk_code: 36-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39-22
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H319
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Amino-6-fluorobenzonitrile, a medicinal chemistry intermediate, has been employed for the preparation of tacrine-related compounds. It may be used for the synthesis of antifolate and antibacterial quinazoline derivatives. It may be used for the synthesis bis(4-oxoquinazolin-2-yl)pyridine and fluoro-containing quinazolin-4(1H)-ones. It may be employed for the synthesis of the following novel huprines:12-amino-3-chloro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride12-amino-1-fluoro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-1-fluoro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride

General Description2-Amino-6-fluorobenzonitrile can be prepared by treatment of 2,6- difluorobenzonitrile with ammonia, which involves displacement of one of the activated fluorine atoms.