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  • Benzoic acid,4-chloro-3-fluoro
Name:Benzoic acid,4-chloro-3-fluoro
CAS No:403-17-8

PRODUCT DESCRIPTION

【Name】
Benzoic acid,4-chloro-3-fluoro-
【Iupac name】
4-chloro-3-fluorobenzoic acid
【CAS Registry number】
403-17-8
【Synonyms】
3-Fluoro-4-chlorobenzoicacid
4-Chloro-3-fluorobenzoic acid
【Molecular Formula】
C7H4ClFO2 (Products with the same molecular formula)
【Molecular Weight】
174.556863
【Inchi】
InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
【InChIKey】
QPIBHIXKUQKNFP-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1C(=O)O)F)Cl
【MOL File】
403-17-8.mol

Chemical and Physical Properties

【Density】
1.477 g/cm3
【Melting Point】
190-192°C
【Boiling Point】
287.4 °C at 760 mmHg
【Refractive Index】
1.497
【Flash Point】
127.6 °C
【Water】
at 25 deg C (mg/L): 278.5
【Solubilities】
at 25 deg C (mg/L): 278.5
【Computed Properties】
Molecular Weight:174.556863 [g/mol]
Molecular Formula:C7H4ClFO2
XLogP3:2.9
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:173.988385
MonoIsotopic Mass:173.988385
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Formal Charge:0
Complexity:163
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Safety Statements 】
S22;S24/25
【HazardClass】
IRRITANT
【Hazard Note】
Irritant

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