2-(chloromethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 80222
• Molecular Formular: C15H9ClO2
• Molecular Mass: 256.68376
• Monoisotopic Mass: 256.02910721
• SMILES: O=C1c2c(ccc(c2)CCl)C(=O)c2ccccc12
• Canonical SMILES: ClCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H9ClO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2
• InChIKey: NVUYDKYMEMGYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-(chloromethyl)anthracene-9,10-dione
• Synonyms: 2-(Chloromethyl)anthracene-9,10-dione; 2-(Chloromethyl)anthraquinone; 2-(Chloromethyl)anthraquinone; 2-氯乙基蒽

Database IDs

• CAS Number: 6374-87-4
• MDL Number: MFCD00216612
• Beilstein Number: 1975355
• PubChem SID: 24867182; 162067342
• PubChem CID: 344311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.505948
• LogD (pH = 7.4): 3.505948
• Log P: 3.505948
• Molar Refractivity: 71.0179 cm^3
• Polarizability: 26.953999 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169 °C(lit.); 166-169°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H9ClO2

DETAILS

Sigma Aldrich - 434256

Packaging
1 g in glass bottle