2-(benzyloxy)-3-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 135829
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: COc1ccc(c(c1OCc1ccccc1)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1OCc1ccccc1)Cl)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C16H14ClNO4/c1-21-14-8-7-13(9-10-18(19)20)15(17)16(14)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b10-9+
• InChIKey: PSODJNWZNNSPTJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 2-(benzyloxy)-3-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-Methoxy-2-benzyloxy-3-chloro-4-(2-nitrovinyl)benzene; 2-(2-Chloro-3-benzyloxy-4-methoxyphenyl)nitroethene; trans-3-Benzyloxy-2-chloro-4-methoxy-β-nitrostyrene; 1-甲氧基-2-苄氧基-3-氯-4-(2-硝基乙烯)苯; 2-(2-氯-3-苄氧基-4-甲氧苯基)硝基乙烯; 反式-3-苄氧基-2-氯-4-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 871126-35-1
• MDL Number: MFCD06411324
• PubChem SID: 24883123; 162230100
• PubChem CID: 16217781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1405234
• LogD (pH = 7.4): 4.1405234
• Log P: 4.1405234
• Molar Refractivity: 84.3921 cm^3
• Polarizability: 32.28839 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H14ClNO4