3-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 44263
• Molecular Formular: C16H11Cl2NO5
• Molecular Mass: 368.16824
• Monoisotopic Mass: 367.00142782
• SMILES: c1(c(ccc(c1)COc1ccc(cc1[N+](=O)[O-])/C=C/C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H11Cl2NO5/c17-12-4-1-11(7-13(12)18)9-24-15-5-2-10(3-6-16(20)21)8-14(15)19(22)23/h1-8H,9H2,(H,20,21)/b6-3+
• InChIKey: LAMJOEWYKPPTAJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}prop-2-enoic acid; (2E)-3-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}prop-2-enoic acid; (2E)-3-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(3,4-Dichlorobenzyl)oxy]-3-nitrophenyl}acrylic acid; 4-[(3,4-Dichlorobenzyl)oxy]-3-nitrocinnamic acid; 3-{4-[(3,4-Dichlorobenzyl)oxy]-3-nitrophenyl}acrylic acid

Database IDs

• MDL Number: MFCD07021303
• PubChem SID: 162049026
• PubChem CID: 24213875

CALCULATED PROPERTIES

• Acid pKa: 3.0219889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.408467
• LogD (pH = 7.4): 1.3790386
• Log P: 4.8509617
• Molar Refractivity: 91.07 cm^3
• Polarizability: 34.069588 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%