1-methoxy-4-[(1Z)-2-nitroprop-1-en-1-yl]benzene

• ChemBase ID: 137875
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=C\c1ccc(cc1)OC)(\[N+](=O)[O-])/C
• Canonical SMILES: COc1ccc(cc1)/C=C(\[N+](=O)[O-])/C
• InChI: InChI=1S/C10H11NO3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3/b8-7-
• InChIKey: XQGFRDLMKKKSAH-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-[(1Z)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-methoxy-4-[(1Z)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: cis-4-Methoxy-β-methyl-β-nitrostyrene; 顺式-4-甲氧基-β-甲基-β-硝基苯乙烯

Database IDs

• CAS Number: 17354-63-1
• EC Number: 241-381-5
• MDL Number: MFCD00461983
• PubChem SID: 162232136
• PubChem CID: 5372879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.042016
• LogD (pH = 7.4): 2.042016
• Log P: 2.042016
• Molar Refractivity: 54.3306 cm^3
• Polarizability: 20.1073 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

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): C10H11NO3