1-chloro-2,3-dimethoxy-5-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 142295
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: COc1cc(cc(c1OC)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1c(Cl)cc(cc1OC)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClNO4/c1-15-9-6-7(3-4-12(13)14)5-8(11)10(9)16-2/h3-6H,1-2H3/b4-3+
• InChIKey: AYULBTLOYLJHSB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3-dimethoxy-5-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-chloro-2,3-dimethoxy-5-[(E)-2-nitroethenyl]benzene
• Synonyms: 1,2-Dimethoxy-3-chloro-5-(2-nitrovinyl)benzene; 2-(3-Chloro-4,5-dimethoxyphenyl)nitroethene; trans-3-Chloro-4,5-dimethoxy-β-nitrostyrene; 1,2-二甲氧基-3-氯-5-(2-硝基乙烯基)苯; 2-(3-氯-4,5-二甲氧基苯基)硝基乙烯; 反-3-氯-4,5-二甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 871126-37-3
• MDL Number: MFCD06411326
• PubChem SID: 24883125; 162236525
• PubChem CID: 16217783

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: 22.77083 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 641553

Packaging
1 g in glass bottle