2-(benzyloxy)-1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 142294
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: COc1cc(cc(c1OCc1ccccc1)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])cc(c1OCc1ccccc1)Cl
• InChI: InChI=1S/C16H14ClNO4/c1-21-15-10-13(7-8-18(19)20)9-14(17)16(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
• InChIKey: XKJQWVBCSSZOCK-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 2-(benzyloxy)-1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-Methoxy-2-benzyloxy-3-chloro-5-(2-nitrovinyl)benzene; 2-(3-Chloro-4-benzyloxy-5-methoxyphenyl)nitroethene; trans-4-Benzyloxy-3-chloro-5-methoxy-β-nitrostyrene; 1-甲氧基-2-苄氧基-3-氯-5-(2-硝基乙烯)苯; 2-(3-氯-4-苄氧基-5-甲氧苯基)硝基乙烯; 反式-4-苄氧基-3-氯-5-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 871126-34-0
• MDL Number: MFCD03716165
• PubChem SID: 24883122; 162236524
• PubChem CID: 1494557

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: 32.282604 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °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
• 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

DETAILS

Sigma Aldrich - 641529

Packaging
1 g in glass bottle