anthracene-9-carbonitrile

• ChemBase ID: 75383
• Molecular Formular: C15H9N
• Molecular Mass: 203.23866
• Monoisotopic Mass: 203.07349929
• SMILES: N#Cc1c2c(cc3ccccc13)cccc2
• Canonical SMILES: N#Cc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H9N/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H
• InChIKey: KEQZHLAEKAVZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9-carbonitrile
• IUPAC Traditional name: 9-anthracenecarbonitrile; anthracene-9-carbonitrile
• Synonyms: 9-Anthracenecarbonitrile; 9-Cyanoanthracene; Anthracene-9-carbonitrile; Anthracene-9-carbonitrile; 9-氰基蒽; 9-蒽烯腈; 蒽-9-甲腈

Database IDs

• CAS Number: 1210-12-4
• EC Number: 214-909-7
• MDL Number: MFCD00001242
• Beilstein Number: 1911437
• PubChem SID: 24849258; 162040301
• PubChem CID: 14586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8082955
• LogD (pH = 7.4): 3.8082955
• Log P: 3.8082955
• Molar Refractivity: 64.68 cm^3
• Polarizability: 27.482018 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C(lit.); 175-178°C; 175-178°C

Safety Information

• Storage Warning: Toxic
• 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; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H9N

DETAILS

Sigma Aldrich - 152765

Packaging
5 g in glass bottle