4-aminonaphthalene-1-carbonitrile

• ChemBase ID: 146783
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: c1ccc2c(c1)c(ccc2N)C#N
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2
• InChIKey: LUSIZUFVMKYWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminonaphthalene-1-carbonitrile
• IUPAC Traditional name: 4-aminonaphthalene-1-carbonitrile
• Synonyms: 4-Cyano-1-naphthylamine; 4-Amino-1-naphthalenecarbonitrile; 4-氨基-1-萘甲腈; 4-氨基-1-萘羧腈

Database IDs

• CAS Number: 58728-64-6
• EC Number: 261-412-6
• MDL Number: MFCD00004022
• PubChem SID: 24847487; 162240975
• PubChem CID: 42828

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9898571
• LogD (pH = 7.4): 1.9898924
• Log P: 1.9898928
• Molar Refractivity: 52.9302 cm^3
• Polarizability: 20.891834 Å^3
• Polar Surface Area: 49.81 Å^2

PROPERTIES

Physical Property

• Melting Point: 174.5-176.5 °C(lit.)

Safety Information

• RTECS: QJ1865000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC10H6CN

DETAILS

Sigma Aldrich - 122432

Packaging
1 g in glass bottle