2-Chloro-4-fluorobenzoic acid

HCID 75259

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2252-51-9
Standard SMILES: O=C(O)c1ccc(F)cc1Cl
InChIKey: GRPWQLDSGNZEQE-UHFFFAOYSA-N
Molecular formula: C7H4ClFO2
Average molar mass: 174.55 g/mol
Monoisotopic mass: 173.9883852

Names & identifiers

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

Names & synonyms

2-Chloro-4-fluorobenzoic acid2252-51-9Benzoic acid, 2-chloro-4-fluoro-EINECS 218-845-0DTXSID90177038RefChem:468992DTXCID5099529218-845-0MFCD000106152-chloro-4-fluoro benzoic acid2-chloro-4-fluoro-benzoic acid2-Chloro-4-fluorobenzoicacid

Show more names

MINA-008RARECHEM AL BO 0405TIMTEC-BB SBB0037951-chloro-2-fluorobezene2-Chloro-4-FluorobenzoicMefenamic Acid Impurity 612-Choro-4-fluorobenzoic acid2-chloro-4-fluorobenzioc acid2-Chloro-4-fluorobenzoicacid99%

9YN25TY8VVSCHEMBL1953104-Fluoro-2-chlorobenzoic acidSCHEMBL31520452-chloro 4-fluoro benzoic acid4-fluoro-2-chloro-benzoic acidCS-D1753SBB003795

Database identifiers

CAS: 2252-51-9
PubChem CID: 75259
DTXSID: DTXSID90177038
UNII: 9YN25TY8VV
EC Number: 218-845-0
Nikkaji: J213.145E

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: 181 · 181-183 °C (lit.)
Boiling point: 271.9 · 271.9±20.0 °C(Predicted)
Density: 1.4016 · 1.4016 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 95 % · 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to very faintly yellow
pka: 2.9 · 2.90±0.25(Predicted)
form: Powder or Flakes
color: White
BRN: 1946215 · 1946215
InChI: InChI=1S/C7H4ClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: GRPWQLDSGNZEQE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1Cl
CAS DataBase Reference: 2252 · 2252-51-9(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Chloro-4-fluorobenzoic acid(2252-51-9)
EPA Substance Registry System: 2 · Benzoic acid, 2-chloro-4-fluoro- (2252-51-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-37/38-41-36/37/38
Safety Statements: 26 · 26-36/37/39-37/39-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3