2-chloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 148779
• Molecular Formular: C14H7ClO2
• Molecular Mass: 242.65718
• Monoisotopic Mass: 242.01345714
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1C2=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H
• InChIKey: FPKCTSIVDAWGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-chloroanthracene-9,10-dione
• Synonyms: 2-Chloroanthracene-9,10-dione; 2-Chloroanthraquinone; 2-氯蒽醌

Database IDs

• CAS Number: 131-09-9
• EC Number: 205-010-0
• MDL Number: MFCD00001227
• Beilstein Number: 2051842
• PubChem SID: 162242954; 24849604
• PubChem CID: 8553

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: 25.170595 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-210°C; 209-211 °C(lit.)

Safety Information

• RTECS: CB6151000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: 97%
• Empirical Formula (Hill Notation): C14H7ClO2

DETAILS

Sigma Aldrich - 156299

Packaging
1 kg in glass bottle
250 g in poly bottle