Methyl 2-bromo-3-nitrobenzoate
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Basic information
- CAS
5337-09-7- 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 propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 72.1 Ų
- 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 & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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).
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
31 records
Compound notes
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