[(2R)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate

• ChemBase ID: 150110
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: C[C@@]1(CO1)COC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@]1(C)OC1
• InChI: InChI=1S/C11H11NO5/c1-11(7-17-11)6-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,6-7H2,1H3/t11-/m0/s1
• InChIKey: PUBTVFBOTFDPTA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate
• IUPAC Traditional name: [(2R)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate
• Synonyms: (2R)-(-)-2-Methylglycidyl 4-nitrobenzoate; (2R)-(-)-2-甲基-4-硝基苯甲酸缩水甘油酯

Database IDs

• CAS Number: 106268-96-6
• MDL Number: MFCD00012315
• PubChem SID: 162244272; 24858451
• PubChem CID: 13779866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0385501
• LogD (pH = 7.4): 2.0385501
• Log P: 2.0385501
• Molar Refractivity: 58.7909 cm^3
• Polarizability: 22.210781 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.)
• Optical Rotation: [α]19/D -5.9°, c = 2.4 in chloroform

Safety Information

• RTECS: RR0510300
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H11NO5

DETAILS

Sigma Aldrich - 305758

Packaging
1 g in glass bottle