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2,3,4,5-Tetrafluorobenzoic acid(CAS No. 1201-31-6)

2,3,4,5-Tetrafluorobenzoic acid C7H2F4O2 (cas 1201-31-6) Molecular Structure

1201-31-6 Structure

Identification and Related Records

【Name】
2,3,4,5-Tetrafluorobenzoic acid
【Iupac name】
2,3,4,5-tetrafluorobenzoic acid
【CAS Registry number】
1201-31-6
【Synonyms】
2,3,4,5-Tetrafluorobezoic acid
【Molecular Formula】
C7H2F4O2 (Products with the same molecular formula)
【Molecular Weight】
194.08
【Inchi】
InChI=1/C9H12N4O.CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+2;/p-1
【Canonical SMILES】
C1=C(C(=C(C(=C1F)F)F)F)C(=O)O
【MOL File】
1201-31-6.mol

Chemical and Physical Properties

【Appearance】
White to pale yellow powder
【Density】
1.633g/cm3
【Melting Point】
85-88℃
【Boiling Point】
239.2°Cat760mmHg
【Flash Point】
98.5°C
【Computed Properties】
Molecular Weight:194.083193 [g/mol]
Molecular Formula:C7H2F4O2
XLogP3-AA:1.8
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:1
Exact Mass:193.999092
MonoIsotopic Mass:193.999092
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Formal Charge:0
Complexity:211
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:3

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Transport】
25kgs

Supplier Location

Top Suppliers

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