isoquinoline-3-carbonitrile

• ChemBase ID: 151245
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1ccc2cnc(cc2c1)C#N
• Canonical SMILES: N#Cc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
• InChIKey: GXXBVBVNGMCFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-3-carbonitrile
• IUPAC Traditional name: isoquinoline-3-carbonitrile
• Synonyms: 3-Isoquinolinecarbonitrile; 3-Isoquinolinecarbonitrile; 3-Cyanoisoquinoline; Isoquinoline-3-carbonitrile; 3-氰基异喹啉; 异喹啉-3-腈

Database IDs

• CAS Number: 26947-41-1
• MDL Number: MFCD00075136
• Beilstein Number: 114887
• PubChem SID: 24860549; 162245401
• PubChem CID: 5076808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.98698
• LogD (pH = 7.4): 1.9869964
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.845718 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C; 126-128 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C10H6N2

DETAILS

Sigma Aldrich - 338532

Packaging
1 g in glass bottle