CAS 7697-23-6 2-Fluoro-4-methylbenzoic acid (HCID 2736145)

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Basic information

CAS: 7697-23-6
Standard SMILES: Cc1ccc(C(=O)O)c(F)c1
InChIKey: ALFWHEYHCZRVLO-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300768

Names & identifiers

Preferred name: 2-Fluoro-4-methylbenzoic acid
IUPAC: 2-fluoro-4-methylbenzoic acid
English name: 2-Fluoro-4-methylbenzoic acid
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

2-Fluoro-4-methylbenzoic acid7697-23-6DTXSID40371160RefChem:260943DTXCID60322194630-126-72-Fluoro-p-toluic AcidMFCD03092906BENZOIC ACID, 2-FLUORO-4-METHYL-2-Fluoro-4-methylbenzoicacidSCHEMBL489010AKOS005254424

Show more names

RARECHEM AL BO 22374-Carboxy-3-fluorotoluene2-Fluoro-4-methylbenzoicaci2-Fluoro-4-methylbenzoicAcid>Benzoic acid, 2-fluoro-4-methyl-4-Carboxy-3-fluorotoluene, 2-Fluoro-p-toluic acid

FS-21942-Fluoro-4-methylbenzoic acid, AldrichCPRF0813EN300-972242-fluoro-4-methyl-benzoic Acid2-METHY-5-FLUORO BENZONITRILEA97524-Methyl-2-fluorobenzoic acid

Database identifiers

CAS: 7697-23-6
PubChem CID: 2736145
DTXSID: DTXSID40371160
EC Number: 630-126-7
Nikkaji: J3.451.420H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 186 · 186-189°C
Boiling point: 271.7 · 271.7±20.0 °C(Predicted)
Density: 1.258 · 1.258±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.44 · 3.44±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey: ALFWHEYHCZRVLO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C=C1F
CAS DataBase Reference: 7697 · 7697-23-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (81.2%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.