(2Z)-3-(naphthalen-1-yl)prop-2-enoic acid

• ChemBase ID: 295361
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1ccc2c(c1)cccc2/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\c1cccc2c1cccc2
• InChI: InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8-
• InChIKey: WPXMLUUYWNHQOR-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(naphthalen-1-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(naphthalen-1-yl)prop-2-enoic acid
• Synonyms: Naphthalene-1-acrylic acid; 3-(1-Naphthyl)acrylic acid; 3-(1-萘基)丙烯酸

Database IDs

• CAS Number: 13026-12-5
• EC Number: 235-887-5
• MDL Number: MFCD00014317
• Beilstein Number: 1868617
• PubChem SID: 180680892
• PubChem CID: 12158295

CALCULATED PROPERTIES

• Acid pKa: 4.218775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8246299
• LogD (pH = 7.4): 0.10496876
• Log P: 3.125563
• Molar Refractivity: 59.5101 cm^3
• Polarizability: 23.746563 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

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: 98%