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  • 2-Chloro-6-fluorobenzoic acid
Name:2-Chloro-6-fluorobenzoic acid
CAS No:434-75-3

PRODUCT DESCRIPTION

【Name】
2-Chloro-6-fluorobenzoic acid
【Iupac name】
2-chloro-6-fluorobenzoic acid
【CAS Registry number】
434-75-3
【EINECS(EC#)】
207-105-2
【Molecular Formula】
C7H4ClFO2 (Products with the same molecular formula)
【Molecular Weight】
174.56
【Inchi】
InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
【InChIKey】
XNTIGDVFBDJLTQ-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C(=C1)Cl)C(=O)O)F
【MOL File】
434-75-3.mol

Chemical and Physical Properties

【Appearance】
White or light yellow crystallized powder
【Density】
1.477 g/cm3
【Melting Point】
156-160℃
【Boiling Point】
263.7 °C at 760 mmHg
【Vapour】
0.00511mmHg at 25°C
【Refractive Index】
1.557
【Flash Point】
113.3 °C
【Solubilities】
Very soluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29163900
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:174.556863 [g/mol]
Molecular Formula:C7H4ClFO2
XLogP3:2.1
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;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Hazard Note】
Irritant

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