CAS 53312-81-5 5-Amino-2-fluorobenzonitrile (HCID 2737673)

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Basic information

CAS: 53312-81-5
Standard SMILES: N#Cc1cc(N)ccc1F
InChIKey: HHTRAISBAAXRKZ-UHFFFAOYSA-N
Molecular formula: C7H5FN2
Average molar mass: 136.13 g/mol
Monoisotopic mass: 136.04367638

Names & identifiers

Preferred name: 5-Amino-2-fluorobenzonitrile
IUPAC: 5-amino-2-fluorobenzonitrile
English name: 5-Amino-2-fluorobenzonitrile
Molecular formula: C7H5FN2
Molecular weight: 136.13

Names & synonyms

5-Amino-2-fluorobenzonitrile53312-81-5DTXSID10967918RefChem:101935DTXCID901395512627-747-03-Cyano-4-fluoroaniline2-fluoro-5-aminobenzonitrile5-Amino-2-fluoro-benzonitrileBenzonitrile, 5-amino-2-fluoro-MFCD00277872STL169015

Show more names

3-Cyano-4-fluroaniline3-Cyano-4-fluoroniline3-Cyano-4-fluoroanilin3-Cyano-4-fluoroaniline, HCl2-fluorobenzonitrile -5-AMino5-Amino-2-fluorobenzonitrile98%

CS-W019977DS-0893PS-9111SY010154EN300-61857Z975767062Benzonit4-fluoro-3-cyanoaniline

Database identifiers

CAS: 53312-81-5
PubChem CID: 2737673
DTXSID: DTXSID10967918
ChEMBL: CHEMBL4580748
EC Number: 627-747-0
Nikkaji: J1.327.633A

Properties

Computed structural properties

XLogP: 1.2
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: 92 · 92-96 °C (lit.)
Boiling point: 294.5 · 294.5±20.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.85 · 2.85±0.10(Predicted)
form: solid
color: Brown
InChI: InChI=1S/C7H5FN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
InChIKey: HHTRAISBAAXRKZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(N)=CC=C1F
CAS DataBase Reference: 53312 · 53312-81-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 315 · H315-H318

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.