1-chloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 150686
• Molecular Formular: C14H7ClO2
• Molecular Mass: 242.65718
• Monoisotopic Mass: 242.01345714
• SMILES: c1ccc2c(c1)C(=O)c1cccc(c1C2=O)Cl
• Canonical SMILES: Clc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
• InChIKey: BOCJQSFSGAZAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-chloroanthraquinone
• Synonyms: 1-Chloroanthracene-9,10-dione; 1-Chloroanthraquinone; 1-chloroanthraquinone; 1-chloro-9,10-anthracenedione; 1-氯蒽醌

Database IDs

• CAS Number: 82-44-0
• EC Number: 201-421-4
• MDL Number: MFCD00001189
• Beilstein Number: 1912752
• PubChem SID: 24892317; 162244847
• PubChem CID: 6709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5227509
• LogD (pH = 7.4): 3.5227509
• Log P: 3.5227509
• Molar Refractivity: 65.9558 cm^3
• Polarizability: 25.182568 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C; 159-160 °C(lit.)

Safety Information

• RTECS: CB6150000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H7ClO2

DETAILS

Sigma Aldrich - C23209

Packaging
100 g in poly bottle
5 g in glass bottle
500 g in glass bottle