isoquinoline-1-carbonitrile

• ChemBase ID: 90028
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: n1c(c2c(cc1)cccc2)C#N
• Canonical SMILES: N#Cc1nccc2c1cccc2
• InChI: InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
• InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-1-carbonitrile
• IUPAC Traditional name: isoquinoline-1-carbonitrile
• Synonyms: 1-Cyanoisoquinoline 98%; 1-Isoquinolinecarbonitrile; isoquinoline-1-carbonitrile; 1-Cyanoisoquinoline; Isoquinoline-1-carbonitrile; 1-CYANOISOQUINOLINE; 1-氰基异喹啉; 异喹啉-1-腈

Database IDs

• CAS Number: 1198-30-7
• MDL Number: MFCD00134166
• Beilstein Number: 119104
• PubChem SID: 162076883; 24861952
• PubChem CID: 306057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9869612
• LogD (pH = 7.4): 1.9869962
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.848349 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 87-91°C; 88 - 90°C; 90-92 °C(lit.)
• Hydrophobicity(logP): 1.647

Safety Information

• Storage Warning: Irritant
• 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: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H6N2

DETAILS

Sigma Aldrich - 357952

Packaging
5 g in glass bottle