methyl 2-(naphthalen-1-yl)acetate

• ChemBase ID: 106816
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: COC(=O)Cc1cccc2c1cccc2
• Canonical SMILES: COC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
• InChIKey: YGGXZTQSGNFKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: methyl 2-(naphthalen-1-yl)acetate
• Synonyms: METHYL α-NAPHTHYLACETATE; Methyl 1-naphthylacetate; Methyl 1-naphthaleneacetate; methyl 2-(naphthalen-1-yl)acetate; Methyl naphthalene-1-acetate; 1-Naphthylacetic acid methyl ester; Methyl 1-naphthylacetate; 1-Naphthaleneacetic acid methyl ester; 萘-1-乙酸甲酯; 1-萘乙酸甲酯; 萘-1-乙酸甲酯

Database IDs

• CAS Number: 2876-78-0
• EC Number: 220-720-0
• MDL Number: MFCD00004045
• Beilstein Number: 1956293
• PubChem SID: 162093023; 24861917; 24847110
• PubChem CID: 17891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7463648
• LogD (pH = 7.4): 2.7463648
• Log P: 2.7463648
• Molar Refractivity: 58.5849 cm^3
• Polarizability: 24.166922 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157°C/9mm; 160-162 °C/5 mmHg(lit.)
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.142 g/mL at 25 °C(lit.); 1.144
• Refractive Index: 1.5970; n20/D 1.597(lit.)
• Hydrophobicity(logP): 2.994

Safety Information

• RTECS: QJ1225000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 26-36/37; 36; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: C10H7CH2CO2CH3

DETAILS

MP Biomedicals - 05201526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112712

Packaging
5 mL in glass bottle

Sigma Aldrich - 35746

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH