Basic information
- CAS
3205-18-3- Standard SMILES
C[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1- InChIKey
YATKDADIXNBBCZ-JTQLQIEISA-N- Molecular formula
- C15H12N2O6
- Average molar mass
- 316.26 g/mol
- Monoisotopic mass
- 316.06953611
Names & identifiers
- Preferred name
- (S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate
- IUPAC
- [(1S)-1-phenylethyl] 3,5-dinitrobenzoate
- English name
- (S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate
- Molecular formula
- C15H12N2O6
- Molecular weight
- 316.27
Names & synonyms
(S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate3205-18-3DTXSID80433190RefChem:210973DTXCID40384018[(1S)-1-phenylethyl] 3,5-dinitrobenzoate(1S)-1-PHENYLETHYL 3,5-DINITROBENZOATECHEMBL6171039(S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate, 98%(S)-1-PHENYLETHYL 3,5-DINITROBENZOATEBenzoic acid, 3,5-dinitro-, (1S)-1-phenylethyl ester
Database identifiers
- CAS
3205-18-3- PubChem CID
- 9944751
- DTXSID
DTXSID80433190- ChEMBL
CHEMBL6171039- Nikkaji
- J56.788D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Melting point
- 122 · 122-125 °C(lit.)
- optical activity
- 22 · [α]22/D +47°, c = 2 in acetone
- WGK Germany
- 3 · 3
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
- wgk
- 3
Chemistry & industry
Suppliers2 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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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