2-(naphthalen-1-yl)acetonitrile

• ChemBase ID: 110877
• Molecular Formular: C12H9N
• Molecular Mass: 167.20656
• Monoisotopic Mass: 167.07349929
• SMILES: N#CCc1cccc2c1cccc2
• Canonical SMILES: N#CCc1cccc2c1cccc2
• InChI: InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
• InChIKey: OQRMWUNUKVUHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 1-naphthaleneacetonitrile
• Synonyms: 1-naphthylacetonitrile; 2-(Naphthalen-1-yl)acetonitrile; 1-NAPHTHALENEACETONITRILE; 1-Naphthaleneacetonitrile; 1-Naphthylacetonitrile; 2-Naphthaleneacetonitrile; 1-萘基乙睛; 1-萘基乙腈; 1-萘乙腈

Database IDs

• CAS Number: 7498-57-9; 132-75-2
• EC Number: 205-078-1
• MDL Number: MFCD00004041
• Beilstein Number: 1101012
• PubChem SID: 162103221; 24897696
• PubChem CID: 8596

CALCULATED PROPERTIES

• Acid pKa: 13.850716
• 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: 21.483675 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C; 33-35 °C(lit.); 33-35°C
• Boiling Point: 180-182°C/9mm; 191-194 °C/18 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.6192; n20/D 1.6192(lit.)
• Hydrophobicity(logP): 2.738

Safety Information

• RTECS: AM1240000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-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%; 97%; 98%
• Linear Formula: C10H7CH2CN

DETAILS

MP Biomedicals - 05216764

MP Biomedicals Rare Chemical collection