[(2R)-3,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate

• ChemBase ID: 137733
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: CC1([C@H](O1)COC(=O)c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@H]1OC1(C)C
• InChI: InChI=1S/C12H13NO5/c1-12(2)10(18-12)7-17-11(14)8-3-5-9(6-4-8)13(15)16/h3-6,10H,7H2,1-2H3/t10-/m1/s1
• InChIKey: NNRORFCMFJMIKM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
• IUPAC Traditional name: [(2R)-3,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
• Synonyms: (R)-(+)-3,3-Dimethylglycidyl 4-nitrobenzoate; (R)-(+)-3,3-Dimethyloxirane-2-methyl 4-nitrobenzoate; (2R)-(+)-3,3-Dimethylglycidyl 4-nitrobenzoate; (R)-(+)-3,3-二甲基-4-硝基苯甲酸缩水甘油酯; (R)-(+)-3,3-二甲基环氧乙烷-2-甲基 4-硝基苯甲酸酯; (2R)-(+)-3,3-二甲基-4-硝基苯甲酸缩水甘油酯

Database IDs

• CAS Number: 141700-91-6
• MDL Number: MFCD00064488
• PubChem SID: 162231994; 24858100
• PubChem CID: 22831424

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4551253
• LogD (pH = 7.4): 2.4551253
• Log P: 2.4551253
• Molar Refractivity: 63.2097 cm^3
• Polarizability: 24.033173 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C(lit.)
• Optical Rotation: [α]19/D +36°, c = 3 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C12H13NO5