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  • Benzoic acid, 4-bromo-,methyl ester
Name:Benzoic acid, 4-bromo-,methyl ester
CAS No:619-42-1

PRODUCT DESCRIPTION

【Name】
Benzoic acid, 4-bromo-,methyl ester
【Iupac name】
methyl 4-bromobenzoate
【CAS Registry number】
619-42-1
【Synonyms】
Benzoicacid, p-bromo-, methyl ester (6CI,7CI,8CI)
1-Bromo-4-(methoxycarbonyl)benzene
4-Bromobenzoic acid methyl ester
Methylp-bromobenzoate
NSC 9392
p-Bromobenzoic acid methyl ester
【EINECS(EC#)】
210-596-6
【Molecular Formula】
C8H7BrO2 (Products with the same molecular formula)
【Molecular Weight】
215.05
【Inchi】
InChI=1/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
【Canonical SMILES】
COC(=O)C1=CC=C(C=C1)Br
【MOL File】
619-42-1.mol

Chemical and Physical Properties

【Appearance】
white.
【Density】
1.498 g/cm3
【Melting Point】
78-81℃
【Boiling Point】
262.2 °C at 760 mmHg
【Refractive Index】
1.549
【Flash Point】
112.4 °C
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:215.04398 [g/mol]
Molecular Formula:C8H7BrO2
XLogP3:3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:213.962942
MonoIsotopic Mass:213.962942
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:139
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:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25

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