naphthalene-1-carbonitrile

• ChemBase ID: 148818
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: c1ccc2c(c1)cccc2C#N
• Canonical SMILES: N#Cc1cccc2c1cccc2
• InChI: InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
• InChIKey: YJMNOKOLADGBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-carbonitrile
• IUPAC Traditional name: 1-naphthalenecarbonitrile
• Synonyms: naphthalene-1-carbonitrile; 1-Naphthonitrile; 1-cyanoNaphthalene; Naphthalene-1-carbonitrile; 1-Cyanonaphthalene; 1-Naphthonitrile; 1-Cyanonaphthalene; 萘-1-腈; 1-氰基萘; 1-萘甲腈; 1-氰基萘

Database IDs

• CAS Number: 86-53-3
• EC Number: 201-679-8
• MDL Number: MFCD00003866
• Beilstein Number: 971255
• PubChem SID: 162242992; 24893146
• PubChem CID: 6846

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: 19.807762 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38°C; 36-38 °C(lit.)
• Boiling Point: 299 °C(lit.); 299°C
• Hydrophobicity(logP): 2.749

Safety Information

• RTECS: QL5976300
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 1

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: C10H7CN

DETAILS

Sigma Aldrich - C92804

Packaging
25 g in glass bottle