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  • Benzoicacid,2-bromo-,methyl ester
Name:Benzoicacid,2-bromo-,methyl ester
CAS No:610-94-6

PRODUCT DESCRIPTION

【Name】
Benzoicacid,2-bromo-,methyl ester
【Iupac name】
methyl 2-bromobenzoate
【CAS Registry number】
610-94-6
【Synonyms】
Benzoicacid, o-bromo-, methyl ester (6CI,7CI,8CI)
2-Bromobenzoic acid methyl ester
Methyl o-bromobenzoate
NSC 7318
【EINECS(EC#)】
210-241-5
【Molecular Formula】
C8H7BrO2 (Products with the same molecular formula)
【Molecular Weight】
215.05
【Inchi】
InChI=1/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
【Canonical SMILES】
COC(=O)C1=CC=CC=C1Br
【MOL File】
610-94-6.mol

Chemical and Physical Properties

【Appearance】
Colorless or light yellow transparent liquid
【Density】
1.51
【Boiling Point】
252-254℃
【Refractive Index】
1.5575-1.5595
【Flash Point】
99.6 °C
【Water】
insoluble
【Solubilities】
insoluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【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
XLogP3:2.4
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:147
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:4

Safety and Handling

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

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