(2S)-2-(4-nitrophenyl)oxirane

• ChemBase ID: 4328
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: [O-][N+](=O)c1ccc(cc1)[C@H]1CO1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[C@@H]1OC1
• InChI: InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1
• InChIKey: YKIUTLHCSNCTDZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-nitrophenyl)oxirane
• IUPAC Traditional name: (S)-4-nitrostyrene oxide
• Synonyms: (S)-4-Nitrostyrene oxide; (S)-2-(4-Nitrophenyl)oxirane; (S)-2-(4-Nitrophenyl)oxirane; (S)-PARA-NITROSTYRENE OXIDE; (2S)-2-(4-NITROPHENYL)OXIRANE; SNO; (S)-4-Nitrostyrene oxide; (S)-4-硝基苯乙烯氧化物; (S)-2-(4-硝基苯基)环氧乙烷

Database IDs

• CAS Number: 78038-42-3
• MDL Number: MFCD09265207
• PubChem SID: 24886892; 46507564; 160967760
• PubChem CID: 1237169

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6772488
• LogD (pH = 7.4): 1.6772488
• Log P: 1.6772488
• Molar Refractivity: 42.651 cm^3
• Polarizability: 15.873907 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -2.27
• Solubility (Water): 8.85e-01 g/l

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Optical Purity: enantiomeric ratio: ≥99.75:0.25 (HPLC)
• Empirical Formula (Hill Notation): C8H7NO3

DETAILS

DrugBank - DB04782

Drug information: experimental