4-Fluoro-2-methoxy-5-methylbenzoic acid

HCID 18468159CAS 314298-17-4

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(F)c(C)cc1C(=O)O
InChIKey: GBWKCZYUHSAALB-UHFFFAOYSA-N
Molecular formula: C9H9FO3
Average molar mass: 184.16 g/mol
Monoisotopic mass: 184.05357231

Names & identifiers

Preferred name: 4-Fluoro-2-methoxy-5-methylbenzoic acid
IUPAC: 4-fluoro-2-methoxy-5-methylbenzoic acid
English name: 4-Fluoro-2-methoxy-5-methyl-benzoic acid
Molecular formula: C9H9FO3
Molecular weight: 184.16

Names & synonyms

4-fluoro-2-methoxy-5-methylbenzoic acid314298-17-4Benzoic acid, 4-fluoro-2-methoxy-5-methyl-4-fluoro-2-methoxy-5-methyl-benzoic acidSCHEMBL5466375GBWKCZYUHSAALB-UHFFFAOYSA-NDTXSID2012789954-fluoro-2-methoxy-5-methylbenzoicacid

Database identifiers

CAS: 314298-17-4
PubChem CID: 18468159
DTXSID: DTXSID201278995
EC Number: 177-391-0

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 125 · 125-127 °C
Boiling point: 283 · 283.0±35.0 °C(Predicted)
Density: 1.257 · 1.257±0.06 g/cm3(Predicted)
pka: 4.1 · 4.10±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.