2-(naphthalen-2-yl)acetonitrile

• ChemBase ID: 148461
• Molecular Formular: C12H9N
• Molecular Mass: 167.20656
• Monoisotopic Mass: 167.07349929
• SMILES: c1ccc2cc(ccc2c1)CC#N
• Canonical SMILES: N#CCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2
• InChIKey: LPCWDVLDJVZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)acetonitrile
• IUPAC Traditional name: naphthalen-2-yl-acetonitrile
• Synonyms: 2-Naphthaleneacetonitrile; 2-Naphthylacetonitrile; 2-萘基乙腈; 2-萘乙腈; 2-萘基乙腈

Database IDs

• CAS Number: 7498-57-9
• EC Number: 231-352-5
• MDL Number: MFCD00004122
• Beilstein Number: 1862879
• PubChem SID: 162242636; 24850006
• PubChem CID: 82008

CALCULATED PROPERTIES

• Acid pKa: 14.02706
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6584196
• LogD (pH = 7.4): 2.6584196
• Log P: 2.6584198
• Molar Refractivity: 52.7951 cm^3
• Polarizability: 21.482872 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.); 82-84°C
• Boiling Point: 303 °C(lit.); 303°C
• Density: 1.092; 1.092 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H7CH2CN

DETAILS

Sigma Aldrich - 162760

Packaging
25 g in poly bottle
5 g in glass bottle