phenanthrene-9-carbonitrile

• ChemBase ID: 106929
• Molecular Formular: C15H9N
• Molecular Mass: 203.23866
• Monoisotopic Mass: 203.07349929
• SMILES: N#Cc1cc2c(cccc2)c2c1cccc2
• Canonical SMILES: N#Cc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H9N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-9H
• InChIKey: CWFIYYOQYVYBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene-9-carbonitrile
• IUPAC Traditional name: phenanthrene-9-carbonitrile
• Synonyms: 9-CYANOPHENANTHRENE; 9-Phenanthrenecarbonitrile; 9-Cyanophenanthrene; 9-菲甲腈; 9-氰基菲

Database IDs

• CAS Number: 2510-55-6
• EC Number: 219-725-0
• MDL Number: MFCD00001173
• PubChem SID: 24893150; 162088198
• PubChem CID: 17279

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: 27.479958 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.)

Safety Information

• RTECS: SF7199000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05201936

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C93606

Packaging
5 g in glass bottle