(2H7)quinoline

• ChemBase ID: 135839
• Molecular Formular: C9H7N
• Molecular Mass: 129.15858
• Monoisotopic Mass: 129.05784923
• SMILES: c1ccc2c(c1)cccn2
• Canonical SMILES: c1ccc2c(c1)nccc2
• InChI: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
• InChIKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)quinoline
• IUPAC Traditional name: (^2H₇)quinoline
• Synonyms: Quinoline-d7; 喹啉-d7

Database IDs

• MDL Number: MFCD00145200
• PubChem SID: 162230110
• PubChem CID: 12202083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0912383
• LogD (pH = 7.4): 2.1303756
• Log P: 2.1309004
• Molar Refractivity: 39.9793 cm^3
• Polarizability: 17.122585 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17--13 °C(lit.)
• Boiling Point: 237 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.151 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2656
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-21/22-36/38-51/53-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H341-H350-H411
• GHS Precautionary statements: P201-P273-P280-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 2656 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 135.99 by atom % calculation
• Empirical Formula (Hill Notation): C9D7N

DETAILS

Sigma Aldrich - 641596

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.