CAS 446-30-0 4-Chloro-2-fluorobenzoic acid (HCID 99152)

Names & identifiers

Preferred name: 4-Chloro-2-fluorobenzoic acid
IUPAC: 4-chloro-2-fluorobenzoic acid
English name: 4-Chloro-2-fluorobenzoic acid
Molecular formula: C7H4ClFO2
Molecular weight: 174.56

Names & synonyms

4-Chloro-2-fluorobenzoic acid446-30-02-fluoro-4-chlorobenzoic acidBenzoic acid, 4-chloro-2-fluoro-MU5ZEU8Q5VEINECS 207-162-3NSC-190363DTXSID60196236NSC 190363RefChem:98365DTXCID70118727207-162-3

Show more names

BUTTPARK 19\01-70TIMTEC-BB SBB003797RARECHEM AL BO 0755Furosemide Impurity 304-Chloro-2-Fluorobenzoic4-Chlor-2-fluorbenzoesure4-Chloro-2-fluorobenzoic aicd4-Chloro-2-fluorobenzoicacid98%

InChI=1/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11ZLPXBWMVZANJJQ-UHFFFAOYSA-NMFCD000424684-chloro-2-fluoro-benzoic acid4-Chloro-2-fluorobenzoicacidNSC190363UNII-MU5ZEU8Q5VSCHEMBL392840

Database identifiers

CAS: 446-30-0
PubChem CID: 99152
DTXSID: DTXSID60196236
UNII: MU5ZEU8Q5V
EC Number: 207-162-3
Nikkaji: J196.140C

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

Experimental & physicochemical properties

LogP2.28

Physicochemical properties

Melting point: 204 · 204-208 °C (lit.)
Boiling point: 274.7 · 274.7±20.0 °C(Predicted)
Density: 1.4016 · 1.4016 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.04 · 3.04±0.10(Predicted)
color: White to Almost white
Water Solubility: insoluble
BRN: 973358 · 973358
InChI: InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: ZLPXBWMVZANJJQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1F
CAS DataBase Reference: 446 · 446-30-0(CAS DataBase Reference)
FDA UNII: 5 ZEU8Q5V · MU5ZEU8Q5V
NIST Chemistry Reference: 4 · 4-Chloro-2-fluorobenzoic acid(446-30-0)
EPA Substance Registry System: 4 · Benzoic acid, 4-chloro-2-fluoro- (446-30-0)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 48 reports by companies from 7 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 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-chloro-2-fluoro-: ACTIVE

Applications · 2 items

Uses4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.

General Description4-Chloro-2-fluorobenzoic acid is a halogen benzoic acid. It is a non-liquid crystalline carboxylic acid derivative. It has been reported to form hydrogen bonded complexes with benzoylhydrazine-based azobenzene compound. Octanol/water partition coefficient Kow of 4-chloro-2-fluorobenzoic acid has been determined by shake-flask method.