2-Fluoro-3-methoxybenzoic acid

HCID 3390679

Notes Reactions

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Basic information

CAS: 137654-20-7
Standard SMILES: COc1cccc(C(=O)O)c1F
InChIKey: AVGWCJLTQZQLCN-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Names & identifiers

Preferred name: 2-Fluoro-3-methoxybenzoic acid
IUPAC: 2-fluoro-3-methoxybenzoic acid
English name: 2-Fluoro-3-methoxybenzoic acid
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

2-Fluoro-3-methoxybenzoic acid137654-20-7DTXSID00392058RefChem:260871DTXCID20342919630-179-6Benzoic acid, 2-fluoro-3-methoxy-2-fluoro-3-methoxy benzoic acidMFCD021796212-fluoro-3-(methyloxy)benzoic acidSCHEMBL352148AKOS005257324

Show more names

3-Carboxy-2-fluoroanisole2-Fluoro-3-Methoxybenzoic acd2-Fluoro-3-methoxybenzoicacid98%2-Fluoro-3-methoxybenzoic acid 98%2-Fluoro-3-Methoxybenzoic Acid(WX612106)

CS-W005198FS-2142BP-12684SY034462F1218EN300-976812-fluoro-3-methoxy-benzoic Acid2-FLUORO-3-METHOXYBENZOICACID

Database identifiers

CAS: 137654-20-7
PubChem CID: 3390679
DTXSID: DTXSID00392058
UNII: X7H3GG4Q7L
EC Number: 630-179-6

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 157 · 157-160°C
Boiling point: 296.6 · 296.6±20.0 °C(Predicted)
Density: 1.307 · 1.307±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 3.15 · 3.15±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C8H7FO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: AVGWCJLTQZQLCN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC)=C1F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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 CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 2918999090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c

Chemistry & industry

Applications · 1 item

Uses2-Fluoro-3-methoxybenzoic acid (2FMBA) is an intramolecular lithium compound that has been shown to be a potent inhibitor of dihydrofolate reductase. Experiments have shown that 2FMBA can inhibit bacterial growth, bind to DNA, and inhibit RNA synthesis in bacteria.