Basic information
- CAS
40188-83-8- Standard SMILES
COC(=O)c1c(Cl)ccc(Cl)c1[N+](=O)[O-]- InChIKey
QAWANAKJSLISKW-UHFFFAOYSA-N- Molecular formula
- C8H5Cl2NO4
- Average molar mass
- 250.03 g/mol
- Monoisotopic mass
- 248.959563
Names & identifiers
- Preferred name
- Benzoic acid, 3,6-dichloro-2-nitro-, methyl ester
- IUPAC
- methyl 3,6-dichloro-2-nitrobenzoate
- English name
- methyl 3,6-dichloro-2-nitrobenzoate
- Molecular formula
- C8H5Cl2NO4
- Molecular weight
- 250.04
Names & synonyms
Methyl 3,6-dichloro-2-nitrobenzoateBenzoic acid, 3,6-dichloro-2-nitro-, methyl esterUNII-1F71K030P0HSDB 6168EINECS 254-832-6DTXSID2068218RefChem:118383DTXCID5039729Methyl 2,5dichloro6nitrobenzoateMethyl 3,6dichloro2nitrobenzoate254-832-640188-83-8
Show more names
3,6-Dichloro-2-nitrobenzoic acid methyl ester
1F71K030P0Methyl 2,5-dichloro-6-nitrobenzoateQAWANAKJSLISKW-UHFFFAOYSA-NNS00030739METHYL 2,5-DICHLORO-6-NITROBENZOATE [HSDB]Q27252351
Database identifiers
- CAS
40188-83-8- PubChem CID
- 38412
- DTXSID
DTXSID2068218- UNII
- 1F71K030P0
- EC Number
- 254-832-6
- Nikkaji
- J332.382J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 268
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
Physicochemical properties
- FDA UNII
- 1 F71K030P0 · 1F71K030P0
- EPA Substance Registry System
- 3 · Benzoic acid, 3,6-dichloro-2-nitro-, methyl ester (40188-83-8)
- TSCA
- TSCA listed
- Hazardous Substances Data
- 40188 · 40188-83-8(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Hazardous Substances Data
- 40188-83-8(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,6-dichloro-2-nitro-, methyl ester: INACTIVE
Suppliers1 total
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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