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

• ChemBase ID: 295412
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1ccc2cc(ccc2c1)/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H10O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9H,(H,14,15)/b8-6-
• InChIKey: KWGPBDBAAXYWOJ-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51557-26-7
• MDL Number: MFCD00209666
• PubChem SID: 180680943
• PubChem CID: 1712266

CALCULATED PROPERTIES

• Acid pKa: 4.200727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8075655
• LogD (pH = 7.4): 0.0926012
• Log P: 3.125563
• Molar Refractivity: 59.5101 cm^3
• Polarizability: 23.745186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%