3-Amino-4-fluorobenzoic acid

HCID 75396CAS 2365-85-7

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cc(C(=O)O)ccc1F
InChIKey: WFSPEVFSRUTRCN-UHFFFAOYSA-N
Molecular formula: C7H6FNO2
Average molar mass: 155.13 g/mol
Monoisotopic mass: 155.03825665

Names & identifiers

Preferred name: 3-Amino-4-fluorobenzoic acid
IUPAC: 3-amino-4-fluorobenzoic acid
English name: 3-Amino-4-fluorobenzoic acid
Molecular formula: C7H6FNO2
Molecular weight: 155.13

Names & synonyms

3-Amino-4-fluorobenzoic acid2365-85-7Benzoic acid, 3-amino-4-fluoro-REU8GMY5DPEINECS 219-122-2NSC 127014NSC-127014WFSPEVFSRUTRCN-UHFFFAOYSA-DTXSID501783294-FLUORO-3-AMINOBENZOIC ACIDRefChem:92897DTXCID30100820

Show more names

3-Amino-4-fLAfatinib Impurity 933-Amino-4-Fluorobenzoic5-Carboxy-2-fluoroanilineBenzoicacid, 3-amino-4-fluoro-3-azanyl-4-fluoro-benzoic acid3-Amino-4-fluorobenzoic Acid >3-AMino-4-fluorobenzoic Acid, 97+%

219-122-2InChI=1/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)MFCD001300553-amino-4-fluoro-benzoic acidAfatinib Impurity YCK1082AKOS0014308363-Amino-4-fluorobenzoic acid, AldrichCPR

Database identifiers

CAS: 2365-85-7
PubChem CID: 75396
DTXSID: DTXSID50178329
UNII: REU8GMY5DP
EC Number: 219-122-2
Nikkaji: J213.222B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 184 °C · 184 °C
Boiling point: 335.5 · 335.5±27.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
pka: 4.3 · 4.30±0.10(Predicted)
form: Powder
color: Off-white
InChI: InChI=1S/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey: WFSPEVFSRUTRCN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(N)=C1
CAS DataBase Reference: 2365 · 2365-85-7(CAS DataBase Reference)
FDA UNII: 8 GMY5DP · REU8GMY5DP
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2922498590
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a