Methyl 3-bromo-5-nitrobenzoate

HCID 239341CAS 6307-87-5

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Basic information

Standard SMILES: COC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N
Molecular formula: C8H6BrNO4
Average molar mass: 260.04 g/mol
Monoisotopic mass: 258.94801977

Names & identifiers

Preferred name: Methyl 3-bromo-5-nitrobenzoate
IUPAC: methyl 3-bromo-5-nitrobenzoate
English name: Methyl 3-bromo-5-nitrobenzoate
Molecular formula: C8H6BrNO4
Molecular weight: 260.04

Names & synonyms

methyl 3-bromo-5-nitrobenzoateDTXSID80286229RefChem:815351DTXCID00237379692-875-66307-87-53-Bromo-5-nitro-benzoic acid methyl ester3-bromo-5-nitrobenzoic acid methyl esterMFCD09258759Benzoic acid, 3-bromo-5-nitro-, methyl esterNSC44296methyl 5-bromo-3-nitrobenzoate

Show more names

Methyl 3-bromo-5-nitrobenzoate 98%

SCHEMBL1025493SCHEMBL29735373DDJCZBFPZLYREP-UHFFFAOYSA-N3-Bromo-5-nitro-benzoic acid metMethyl3-bromo-5-nitrobenzoate98%DK89898DNSC-44296TD1378

Database identifiers

CAS: 6307-87-5
PubChem CID: 239341
DTXSID: DTXSID80286229
EC Number: 692-875-6
Nikkaji: J2.885.075A

Properties

Computed structural properties

XLogP: 2.7
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: 70 °C · 70 °C(Solv: ethanol (64-17-5))
Boiling point: 326 · 326.0±22.0 °C(Predicted)
Density: 1.673 · 1.673±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
color: Off-white to light brown
InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC([N+]([O-])=O)=CC(Br)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

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 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications · 1 item

UsesMethyl 3-bromo-5-nitrobenzoate is a pharmaceutical intermediate. Methyl 3-bromo-5-nitrobenzoate can be used to prepare 3-amidobenzoic acid derivatives such as 3-(4-trifluoromethylbenzoyl)amino-5-(2',6'-(2H)piperidinylphenyl)benzoic acid, which have P2Y receptor antagonist effects.