Basic information
- CAS
675602-57-0- Standard SMILES
COC(=O)c1ccc(CNCc2ccc(C)cc2)c([N+](=O)[O-])c1- InChIKey
YRANSWQWROMHIE-UHFFFAOYSA-N- Molecular formula
- C17H18N2O4
- Average molar mass
- 314.34 g/mol
- Monoisotopic mass
- 314.12665706
Names & identifiers
- Preferred name
- 4-[(4-Methyl-benzylamino)-methyl]-3-nitro-benzoic acid methyl ester
- IUPAC
- methyl 4-[[(4-methylphenyl)methylamino]methyl]-3-nitrobenzoate
- English name
- 4-[(4-Methyl-benzylamino)-methyl]-3-nitro-benzoic acid methyl ester
- Molecular formula
- C17H18N2O4
- Molecular weight
- 314.34
Names & synonyms
675602-57-04-[(4-Methyl-benzylamino)-methyl]-3-nitro-benzoic acid methyl esterMethyl 4-(((4-methylbenzyl)amino)methyl)-3-nitrobenzoateMFCD03426385methyl 4-[[(4-methylphenyl)methylamino]methyl]-3-nitrobenzoateMethyl4-(((4-methylbenzyl)amino)methyl)-3-nitrobenzoateDTXSID90374909AKOS027327660AS-37374CS-0172140F011815methyl 3-nitro-4-[(p-tolylmethylamino)methyl]benzoate
Show more names
Benzoic acid, 4-[[[(4-methylphenyl)methyl]amino]methyl]-3-nitro-, methyl ester
4-[(4-Methylbenzylamino)methyl]-3-nitrobenzoic Acid Methyl EsterMethyl 4-({[(4-methylphenyl)methyl]amino}methyl)-3-nitrobenzoate
Database identifiers
- CAS
675602-57-0- PubChem CID
- 2759797
- DTXSID
DTXSID90374909
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 402
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers3 total
济南药德生物科技有限公司17805033575; 17805033575 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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