benzo[h]quinoline

• ChemBase ID: 106721
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: c1ccc2c(ccc3c2nccc3)c1
• Canonical SMILES: c1ccc2c(c1)ccc1c2nccc1
• InChI: InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
• InChIKey: WZJYKHNJTSNBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzo[h]quinoline
• IUPAC Traditional name: benzo(H)quinoline
• Synonyms: 7,8-BENZOQUINOLINE; 1-Naphthoquinoline; 7,8-Benzoquinoline; Benzo[h]quinoline; 4-Azaphenanthrene; Benzo[h]quinoline; 1-萘喹啉; 7,8-苯并喹啉; 苯并[h]喹啉

Database IDs

• CAS Number: 230-27-3
• EC Number: 205-937-0
• MDL Number: MFCD00004984
• Beilstein Number: 120249
• PubChem SID: 24847579; 162094249
• PubChem CID: 9191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1157358
• LogD (pH = 7.4): 3.1203184
• Log P: 3.1203773
• Molar Refractivity: 56.4295 cm^3
• Polarizability: 24.763622 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C; 48-50 °C(lit.); 48-52°C; 49-51°C
• Boiling Point: 233°C/47mm; 338 °C/719 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DK1432000; DK1439000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C13H9N

DETAILS

MP Biomedicals - 05201176

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 123617

Packaging
5, 25 g in glass bottle