Methyl 2-bromo-3-nitrobenzoate

HCID 79263CAS 5337-09-7

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Basic information

Standard SMILES: COC(=O)c1cccc([N+](=O)[O-])c1Br
InChIKey: YUWPKYJCYRFBJT-UHFFFAOYSA-N
Molecular formula: C8H6BrNO4
Average molar mass: 260.04 g/mol
Monoisotopic mass: 258.94801977

Names & identifiers

Preferred name: Methyl 2-bromo-3-nitrobenzoate
IUPAC: methyl 2-bromo-3-nitrobenzoate
English name: METHYL 2-BROMO-3-NITROBENZOATE
Molecular formula: C8H6BrNO4
Molecular weight: 260.04

Names & synonyms

methyl 2-bromo-3-nitrobenzoate5337-09-7RefChem:814189812-859-62-BROMO-3-NITROBENZOIC ACID METHYL ESTER2-Bromo-3-nitro-benzoic acid methyl esterMFCD00087891Benzoic acid, 2-bromo-3-nitro-, methyl esterNSC-409AI3-16699NSC409methyl 2-bromo-3-nitro-benzoate

Show more names

2-bromo-3-nitro-benzoicacimethylester3-Nitro-2-bromobenzoic acid methyl ester

NSC 409NSC10344AB1515NSC-10344STK366097AKOS005443148AB03238FT-0651166

Database identifiers

CAS: 5337-09-7
PubChem CID: 79263
DTXSID: DTXSID3073347
UNII: 3F2QMX2YD6
EC Number: 812-859-6
Nikkaji: J258.232E

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 77 °C · 77 °C(Solv: methanol (67-56-1))
Boiling point: 300 · 300.0±20.0 °C(Predicted)
Density: 1.673 · 1.673±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DCM, Ethyl Acetate
form: Solid
color: Off-White
EWG's Food Scores: 1 · 1
FDA UNII: 3 F2QMX2YD6 · 3F2QMX2YD6
EPA Substance Registry System: 2 · Benzoic acid, 2-bromo-3-nitro-, methyl ester (5337-09-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2916310090 · 2916310090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2916310090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-Bromo-3-nitrobenzoic Acid Methyl Ester is an halogenated benzoic acid and an intermediate in the synthesis of anti-inflammatory drug Balsalazide (B116300).