3-Chloro-4-fluorobenzoic acid

HCID 520989

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Basic information

CAS: 403-16-7
Standard SMILES: O=C(O)c1ccc(F)c(Cl)c1
InChIKey: PKTSBFXIHLYGEY-UHFFFAOYSA-N
Molecular formula: C7H4ClFO2
Average molar mass: 174.55 g/mol
Monoisotopic mass: 173.98838527

Names & identifiers

Preferred name: 3-Chloro-4-fluorobenzoic acid
IUPAC: 3-chloro-4-fluorobenzoic acid
English name: 3-Chloro-4-fluorobenzoic acid
Molecular formula: C7H4ClFO2
Molecular weight: 174.56

Names & synonyms

3-Chloro-4-fluorobenzoic acid403-16-7Benzoic acid, 3-chloro-4-fluoro-DTXSID70334521RefChem:499969DTXCID80285611609-818-83-chloro-4-fluoro-benzoic acidMFCD000424774-fluoro-3-chlorobenzoyl acid4-Fluoro-3-chlorobenzoic acid3-Chloro-4-Fluorobenzoicacid

Show more names

RARECHEM AL BO 0274TIMTEC-BB SBB0037961-chloro-3-fluorobezene3-chloro-4-fluorobenzioc acid3-Chloro-4-fluorobenzoicacid98%3-Chloro-4-fluorobenzoic Acid >3-Chloro-4-fluorobenzoic acid 98%

3-chloro4-fluorobenzoic acidSCHEMBL1095993 -chloro-4-fluorobenzoic acidSCHEMBL30308290BBL010021SBB003796STK7111193-Chloro-4-fluorobenzoic acid, 95%

Database identifiers

CAS: 403-16-7
PubChem CID: 520989
DTXSID: DTXSID70334521
EC Number: 609-818-8
Nikkaji: J382.965K

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

Melting point: 133 · 133-135 °C(lit.)
Boiling point: 92 °C/22mm · 92°C/22mm
Density: 1.4016 · 1.4016 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.77 · 3.77±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2574799 · 2574799
InChI: InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
InChIKey: PKTSBFXIHLYGEY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(Cl)=C1
CAS DataBase Reference: 403 · 403-16-7(CAS DataBase Reference)
EPA Substance Registry System: 3 · Benzoic acid, 3-chloro-4-fluoro- (403-16-7)
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
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 37 · 37/39-26-36-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Warning

H315 (90.9%): 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 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (90.9%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-36-24/25
hazard_class: IRRITANT
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

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-chloro-4-fluoro-: ACTIVE

Applications

Uses3-Chloro-4-fluorobenzoic Acid is a useful research chemical compound used as a reactant in the structure-activity relationship study on substituted 1-Benzyl-5-phenyltetrazole P2X7 Antagonists.