Methyl 3,5-Dibromobenzoate

HCID 621923CAS 51329-15-8

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Basic information

Standard SMILES: COC(=O)c1cc(Br)cc(Br)c1
InChIKey: GSMAWUZTAIOCPL-UHFFFAOYSA-N
Molecular formula: C8H6Br2O2
Average molar mass: 293.94 g/mol
Monoisotopic mass: 291.87345363

Names & identifiers

Preferred name: Methyl 3,5-Dibromobenzoate
IUPAC: methyl 3,5-dibromobenzoate
English name: Methyl 3,5-dibromobenzoate
Molecular formula: C8H6Br2O2
Molecular weight: 293.94

Names & synonyms

Methyl 3,5-dibromobenzoate51329-15-8GSMAWUZTAIOCPL-UHFFFAOYSA-DTXSID00347467RefChem:157403DTXCID30298539610-649-7GSMAWUZTAIOCPL-UHFFFAOYSA-NInChI=1/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3Methyl3,5-dibromobenzoate3,5-Dibromobenzoic Acid Methyl EsterMFCD00082648

Show more names

RARECHEM AL BF 07703,5-DIBROMOMETHYLBENZOATEMethyl3,5-Dibromobenzoate>Methyl 3,5-dibromobenzoate, 98+%1,3-Dibromo-5-(methoxycarbonyl)benzene

HMS563G063,5-dibromo-benzoic acid methyl esterAKOS015834170M1929Benzoic acid, 3,5-dibromo-, methyl esterMaybridge1_007706Benzoic acid, 3,5-dibromoSCHEMBL2408987

Database identifiers

CAS: 51329-15-8
PubChem CID: 621923
DTXSID: DTXSID00347467
ChEMBL: CHEMBL2252128
EC Number: 610-649-7
Nikkaji: J89.615B

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 64 · 64-65°C
Boiling point: 294.2 · 294.2±20.0 °C(Predicted)
Density: 1.84 · 1.840±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
BRN: 2255855 · 2255855
InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey: GSMAWUZTAIOCPL-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC(Br)=C1
CAS DataBase Reference: 51329 · 51329-15-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.