10-chloroanthracene-9-carbaldehyde

• ChemBase ID: 86207
• Molecular Formular: C15H9ClO
• Molecular Mass: 240.68436
• Monoisotopic Mass: 240.03419259
• SMILES: Clc1c2c(c(c3ccccc13)C=O)cccc2
• Canonical SMILES: O=Cc1c2ccccc2c(c2c1cccc2)Cl
• InChI: InChI=1S/C15H9ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-9H
• InChIKey: SHYBXXMECBHHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloroanthracene-9-carbaldehyde
• IUPAC Traditional name: 10-chloroanthracene-9-carbaldehyde
• Synonyms: 10-chloroanthracene-9-carboxaldehyde; 10-Chloro-9-anthraldehyde; 10-chloroanthracene-9-carbaldehyde; 10-氯-9-蒽甲醛

Database IDs

• CAS Number: 10527-16-9
• EC Number: 234-086-8
• MDL Number: MFCD00001255
• PubChem SID: 162073323; 24849200
• PubChem CID: 82703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2687464
• LogD (pH = 7.4): 4.2687464
• Log P: 4.2687464
• Molar Refractivity: 70.3472 cm^3
• Polarizability: 29.235607 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-218 °C(lit.); 216 - 218°C
• Hydrophobicity(logP): 4.679

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; null%
• Empirical Formula (Hill Notation): C15H9ClO

DETAILS

Sigma Aldrich - 152110

Packaging
5 g in glass bottle