3-Chloro-5-fluorobenzoic acid

HCID 2734840

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Basic information

CAS: 25026-64-6
Standard SMILES: O=C(O)c1cc(F)cc(Cl)c1
InChIKey: QFMRANWPGGSNHS-UHFFFAOYSA-N
Molecular formula: C7H4ClFO2
Average molar mass: 174.55 g/mol
Monoisotopic mass: 173.98838527

Names & identifiers

Preferred name: 3-Chloro-5-fluorobenzoic acid
IUPAC: 3-chloro-5-fluorobenzoic acid
English name: 3-Chloro-5-fluorobenzoic acid
Molecular formula: C7H4ClFO2
Molecular weight: 174.56

Names & synonyms

3-Chloro-5-fluorobenzoic acid25026-64-6DTXSID20370530RefChem:278394DTXCID00321565630-252-2MFCD009739043-chloro-5-fluoro-benzoic AcidBenzoic acid, 3-chloro-5-fluoro-3-CHLORO-5-FLUOROBENZOICACIDSCHEMBL572200CL8904

Show more names

BUTTPARK 19\01-65RARECHEM AL BE 1247SALOR-INT L300977-1EA3-chloro-5-fluorobenzoate3-FLUORO-5-CHLOROBNZOIC ACID3-Chloro-5-fluorobenzoic acid,97%3-Chloro-5-fluorobenzoic acid, 97% 5GR

AKOS005063919CS-W017483AB07872AC-39315-chloro-3-fluorobenzoic acidSCHEMBL29454778SBB064382PS-8617

Database identifiers

CAS: 25026-64-6
PubChem CID: 2734840
DTXSID: DTXSID20370530
EC Number: 630-252-2

Properties

Computed structural properties

XLogP: 2.3
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: 163

Physicochemical properties

Boiling point: 275 ℃ · 275℃
Density: 1.477 · 1.477
Flash point: 120 ℃ · 120℃
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in dimethyl sulfoxide.
form: Crystalline Powder and Granules
pka: 3.49 · 3.49±0.10(Predicted)
color: Off-white to beige
CAS DataBase Reference: 25026 · 25026-64-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36:37/38
Safety Statements: 37 · 37/39-26-24/25
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (81.6%): 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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.