Basic information
- CAS
90390-03-7- Standard SMILES
CCNCc1cccc([N+](=O)[O-])c1- InChIKey
VVXKCFGNOOAFGU-UHFFFAOYSA-N- Molecular formula
- C9H12N2O2
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.08987763
Names & identifiers
- Preferred name
- N-(3-Nitrobenzyl)ethanamine
- IUPAC
- N-[(3-nitrophenyl)methyl]ethanamine
- English name
- Ethyl-(3-nitro-benzyl)-aMine
- Molecular formula
- C9H12N2O2
- Molecular weight
- 180.2
Names & synonyms
N-(3-Nitrobenzyl)ethanamine90390-03-7Benzenemethanamine, N-ethyl-3-nitro-Ethyl-(3-nitro-benzyl)-amineN-[(3-nitrophenyl)methyl]ethanamineethyl[(3-nitrophenyl)methyl]amineSCHEMBL5716402CHEMBL1626617DTXSID30238132N-(3-nitrophenylmethyl)ethylamineVVXKCFGNOOAFGU-UHFFFAOYSA-NMFCD07410289
Show more names
AKOS000159784DB-319552EN300-41914A1-17099
Database identifiers
- CAS
90390-03-7- PubChem CID
- 485409
- DTXSID
DTXSID30238132- ChEMBL
CHEMBL1626617
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 57.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 289.4 · 289.4±15.0 °C(Predicted)
- Density
- 1.13 · 1.130±0.06 g/cm3(Predicted)
- pka
- 8.97 · 8.97±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
江阴安博生物医药有限公司086-010-62176588 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Related reactions
2 records
Compound notes
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