CAS 2417-73-4 Methyl 2-(bromomethyl)benzoate (HCID 2734813)

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Basic information

CAS: 2417-73-4
Standard SMILES: COC(=O)c1ccccc1CBr
InChIKey: QKASDIPENBEWBU-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: Methyl 2-(bromomethyl)benzoate
IUPAC: methyl 2-(bromomethyl)benzoate
English name: Methyl 2-bromomethylbenzoate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

methyl 2-(bromomethyl)benzoateRefChem:813650815-005-0Methyl 2-bromomethylbenzoate2417-73-4Methyl 2-bromomethyl benzoate2-BROMOMETHYLBENZOIC ACID METHYL ESTERBenzoic acid, 2-(bromomethyl)-, methyl esterMFCD034259002-(Bromomethyl)-benzoic acid methyl esterMethyl (2-bromomethyl)benzoate2-(bromomethyl)benzoic acid methyl ester

Show more names

RARECHEM AL BO 0035ART-CHEM-BB B0195662-BROMOMETHYL-1-BENZOIC ACID2-BroMoMethylbenzoic Methylestero-(Bromomethyl)benzoic acid methyl ester

Methyl2-bromomethylbenzoate2-Bromomethyl-benzoic acid methyl estermethyl-2-(bromomethyl)benzoatemethyl-alpha-bromotoluatemethyl o-bromomethylbenzoateMethyl-2-bromomethylbenzoatemethyl alpha-bromo-o-toluatemethyl 2-bromomethyl-benzoate

Database identifiers

CAS: 2417-73-4
PubChem CID: 2734813
DTXSID: DTXSID20370515
EC Number: 815-005-0
Nikkaji: J33.622J

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 32 · 32-32.5 °C
Boiling point: 114 °C · 114 °C(Press: 0.44 Torr)
Density: 1.46 · 1.460±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Sparingly), Hexane (Slightly)
form: Solid
color: White Low Melting
InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChIKey: QKASDIPENBEWBU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1CBr
CAS DataBase Reference: 2417 · 2417-73-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332-H315-H319-H335-H412
Precautionary statements: 260 · P260-P280

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (25%)

Safety data

hs_code: 2916310090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H332-H315-H319-H335-H412
Precautionary statements: P260-P280

Chemistry & industry

Applications

UsesMethyl 2-Bromomethylbenzoate is a reactant in the preparation of Methyl 2-((4-(2-(2-methylphenoxy)acetyl)piperazin-1-yl)methyl)benzoate with neuroprotective activity.