2-Fluoro-5-methylbenzoic acid

HCID 242829

Notes Reactions

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Basic information

CAS: 321-12-0
Standard SMILES: Cc1ccc(F)c(C(=O)O)c1
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300768

Names & identifiers

Preferred name: 2-Fluoro-5-methylbenzoic acid
IUPAC: 2-fluoro-5-methylbenzoic acid
English name: 2-Fluoro-5-methylbenzoic acid
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

2-Fluoro-5-methylbenzoic acid321-12-0DTXSID40287616RefChem:260998DTXCID40238764630-028-4InChI=1/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,112-Fluoro-5-methylbenzoicacid2-Fluoro-5-Methyl-Benzoic Acid6-Fluoro-m-toluic AcidMFCD000928192-Fluoro-5-methyl benzoic acid

Show more names

RARECHEM AL BO 13542-Fluoro-5-methylbenzoicAcid>Benzoic acid, 2-fluoro-5-methyl-2-Fluoro-5-Methylbenzoic Acid, 97+%6-Fluoro-m-toluic acid, 3-Carboxy-4-fluorotoluene

2-Fluoro-5-methylbenzoic acid, 99%AC-3976FS-1346SY016924F0426Z732710380NSC51779A5779

Database identifiers

CAS: 321-12-0
PubChem CID: 242829
DTXSID: DTXSID40287616
EC Number: 630-028-4
Nikkaji: J1.410.831I

Properties

Computed structural properties

XLogP: 2.7
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: 160 · 160-162 °C (lit.)
Boiling point: 259.2 · 259.2±20.0 °C(Predicted)
Density: 1.258 · 1.258±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.34 · 3.34±0.10(Predicted)
color: White to Light yellow
InChI: 1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
SMILES: Cc1ccc(F)c(c1)C(O)=O
CAS DataBase Reference: 321 · 321-12-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

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 10 reports by companies from 6 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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.

General Description2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.