2-(naphthalen-2-yl)acetic acid

• ChemBase ID: 34855
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: C(=O)(Cc1cc2c(cc1)cccc2)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
• InChIKey: VIBOGIYPPWLDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)acetic acid
• IUPAC Traditional name: β-naphthaleneacetic acid
• Synonyms: 2-Naphthylacetic acid; 2-Naphthaleneacetic acid; 2-Naphthylacetic acid; 2-(Naphthalen-2-yl)acetic acid; 2-Naphthaleneacetic acid; 2-Naphthylacetic acid; 2-Naphthaleneacetic acid; β-NAPHTHALENEACETIC ACID; 2-萘基乙酸; 2-萘基乙酸; 2-萘乙酸

Database IDs

• CAS Number: 581-96-4
• EC Number: 209-475-0
• MDL Number: MFCD00004126
• Beilstein Number: 973396
• PubChem SID: 160998162; 24897359; 24886135
• PubChem CID: 11393

CALCULATED PROPERTIES

• Acid pKa: 4.7392645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7709965
• LogD (pH = 7.4): -0.0061051473
• Log P: 2.6004708
• Molar Refractivity: 53.8158 cm^3
• Polarizability: 22.05285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetone: soluble50 mg/mL, clear
• Melting Point: 139-142 °C; 141°C; 141-143 °C(lit.); 141-143°C; 141-143°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: QJ0876000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98.0% (T); 97%; 98%; 99%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: C10H7CH2CO2H

DETAILS

MP Biomedicals - 02151502

Yellow to tan crystals
Purity: ~99%

MP Biomedicals - 05216761

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N4002

Packaging
1, 5 g in glass bottle
25 g in poly bottle