2-chloro-6-methoxy-3-[(E)-2-nitroethenyl]phenol

• ChemBase ID: 142293
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: COc1ccc(c(c1O)Cl)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1O)Cl)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO4/c1-15-7-3-2-6(4-5-11(13)14)8(10)9(7)12/h2-5,12H,1H3/b5-4+
• InChIKey: QZEDAZIMUBBLPG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-3-[(E)-2-nitroethenyl]phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-3-[(E)-2-nitroethenyl]phenol
• Synonyms: 1-Methoxy-2-hydroxy-3-chloro-4-(2-nitrovinyl)benzene; 2-(2-Chloro-3-hydroxy-4-methoxyphenyl)nitroethene; 2-Chloro-6-methoxy-3-(trans-nitrovinyl)phenol; trans-2-Chloro-3-hydroxy-4-methoxy-β-nitrostyrene; 1-甲氧基-2-羟基-3-氯-4-(2-硝基乙烯基)苯; 2-(2-氯-3-羟基-4-甲氧苯基)硝基乙烯; 2-氯-6-甲氧基-3-(反式硝基乙烯基)苯酚; 反式-2-氯-3-羟基-4-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 871126-36-2
• MDL Number: MFCD06411325
• PubChem SID: 162236523; 24883124
• PubChem CID: 16217782

CALCULATED PROPERTIES

• Acid pKa: 8.397583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.269611
• LogD (pH = 7.4): 2.2288816
• Log P: 2.2701561
• Molar Refractivity: 55.2972 cm^3
• Polarizability: 20.888422 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• 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): C9H8ClNO4

DETAILS

Sigma Aldrich - 641545

Packaging
5 g in glass bottle