[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanol

• ChemBase ID: 148039
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1cc(ccc1[C@H]1[C@@H](O1)CO)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2/t8-,9-/m0/s1
• InChIKey: TVWSYFXHQPGITR-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanol
• IUPAC Traditional name: [(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanol
• Synonyms: trans-(-)-2,3-Epoxy-3-(p-nitrophenyl)-1-propanol; (2S,3S)-(-)-3-(4-Nitrophenyl)glycidol; 反式-(-)-2,3-环氧-3-(对硝基苯基)-1-丙醇; (2S,3S)-(-)-3-(4-硝基苯基)缩水甘油

Database IDs

• CAS Number: 1885-07-0
• MDL Number: MFCD00064495
• PubChem SID: 24858098; 162242218
• PubChem CID: 160599

CALCULATED PROPERTIES

• Acid pKa: 14.579991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.046914
• LogD (pH = 7.4): 1.0469139
• Log P: 1.046914
• Molar Refractivity: 48.6135 cm^3
• Polarizability: 18.374447 Å^3
• Polar Surface Area: 78.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RR0511100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 300500

Packaging
250 mg in glass bottle