naphthalene-2-carbonitrile

• ChemBase ID: 106931
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: N#Cc1ccc2ccccc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H
• InChIKey: AZKDTTQQTKDXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2-carbonitrile
• IUPAC Traditional name: 2-naphthalenecarbonitrile
• Synonyms: β-CYANONAPHTHALENE; Naphthalene-2-carbonitrile; 2-Cyanonaphthalene; 2-Naphthonitrile; 2-Naphthalenecarbonitrile; 萘-2-甲腈; 萘-2-腈

Database IDs

• CAS Number: 613-46-7
• EC Number: 210-344-5
• MDL Number: MFCD00016807
• Beilstein Number: 1363868
• PubChem SID: 24885145; 162093241
• PubChem CID: 11944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8188188
• LogD (pH = 7.4): 2.8188188
• Log P: 2.8188188
• Molar Refractivity: 48.2298 cm^3
• Polarizability: 19.804167 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C; 66-70 °C
• Boiling Point: 156-158°C/12mm

Safety Information

• RTECS: QL5976350
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22; 25-37/38-41-51/53
• Safety Statements: 26-39-45-61; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H318-H335; H311-H302-H332
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7N

DETAILS

MP Biomedicals - 05201940

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 673137

Packaging
10 g in glass bottle