3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

• ChemBase ID: 77313
• Molecular Formular: C10H7NO6
• Molecular Mass: 237.16568
• Monoisotopic Mass: 237.02733695
• SMILES: O1COc2c1cc(c(c2)[N+](=O)[O-])/C=C/C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc2OCOc2cc1/C=C/C(=O)O
• InChI: InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)
• InChIKey: GJAIAEVUUHUHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• Synonyms: 4','5-(Methylenedioxy)-2'-nitrocinnamic acid 97%; 3-(6-Nitro-1,3-benzodioxol-5-yl)propenoic acid; 4,5-Methylenedioxy-2-nitrocinnamic acid; (2E)-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid; 4,5-亚甲基-2-硝基肉桂酸

Database IDs

• CAS Number: 6315-90-8
• MDL Number: MFCD00016903; MFCD00063250
• Beilstein Number: 88864
• PubChem SID: 162042186
• PubChem CID: 5702850

CALCULATED PROPERTIES

• Acid pKa: 2.8718338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.87853193
• LogD (pH = 7.4): -1.7886654
• Log P: 1.6993039
• Molar Refractivity: 55.1473 cm^3
• Polarizability: 20.730764 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; ca 280°C dec.
• Hydrophobicity(logP): 1.827

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%