2-chloro-3,4-dimethoxy-1-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 142161
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: COc1ccc(c(c1OC)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1c(OC)ccc(c1Cl)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClNO4/c1-15-8-4-3-7(5-6-12(13)14)9(11)10(8)16-2/h3-6H,1-2H3/b6-5+
• InChIKey: PXDQNCVFROGRNW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dimethoxy-1-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 2-chloro-3,4-dimethoxy-1-[(E)-2-nitroethenyl]benzene
• Synonyms: 1,2-Dimethoxy-3-chloro-4-(2-nitrovinyl)benzene; 2-(2-Chloro-3,4-dimethoxyphenyl)nitroethene; trans-2-Chloro-3,4-dimethoxy-β-nitrostyrene; 1,2-二甲氧基-3-氯-4-(2-硝基乙烯基)苯; 2-(2-氯-3,4-二甲氧基苯基)硝基乙烯; 反-2-氯-3,4-二甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 41122-35-4
• MDL Number: MFCD06411308
• PubChem SID: 24882934; 162236391
• PubChem CID: 13051886

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4160502
• LogD (pH = 7.4): 2.4160502
• Log P: 2.4160502
• Molar Refractivity: 59.7795 cm^3
• Polarizability: 22.776426 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10ClNO4

DETAILS

Sigma Aldrich - 638390

Packaging
1 g in glass bottle