2-Amino-3-fluorobenzoic acid

HCID 586408CAS 825-22-9

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1c(F)cccc1C(=O)O
InChIKey: KUHAYJJXXGBYBW-UHFFFAOYSA-N
Molecular formula: C7H6FNO2
Average molar mass: 155.13 g/mol
Monoisotopic mass: 155.03825665

Names & identifiers

Preferred name: 2-Amino-3-fluorobenzoic acid
IUPAC: 2-amino-3-fluorobenzoic acid
English name: 2-Amino-3-fluorobenzoic acid
Molecular formula: C7H6FNO2
Molecular weight: 155.13

Names & synonyms

2-Amino-3-fluorobenzoic acid825-22-9DTXSID70342984RefChem:463892DTXCID60294064630-115-73-Fluoroanthranilic Acid2-amino-3-fluoro-benzoic acidBenzoic acid, 2-amino-3-fluoro-MFCD015693952-amino-3-fluorobenzenecarboxylic acidC7H6FNO2

Show more names

Diaphonic acidBUTTPARK 22\01-93uorobenzenecarboxyL2-AMino-3-fluorobenz2-AMINO-3-FLUOROBENZOIC3-FluoroanthranilicAcid>2-Amino-3-fluorobenzoicAci2-Amino-3-Fluoride Benzoic Acids

4owm3-fluoroanthranilate2-Azanyl-3-Fluoranyl-Benzoic Acid2-Amino-3-fluorobenzoic acid #AKOS005073124KC-07132-Amino-3-fluorobenzoic acid, AldrichCPRF0570

Database identifiers

CAS: 825-22-9
PubChem CID: 586408
DTXSID: DTXSID70342984
EC Number: 630-115-7
Nikkaji: J2.087.259D

Properties

Computed structural properties

XLogP: 1.4
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: 171 · 171-172°C
Boiling point: 294.4 · 294.4±25.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.6 · 4.60±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H6FNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey: KUHAYJJXXGBYBW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=C1N
CAS DataBase Reference: 825 · 825-22-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-24/25
HazardClass: IRRITANT
HS Code: 29223990 · 29223990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Safety data

hs_code: 29223990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313