2-chloro-1-(3,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 111687
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: Oc1ccc(cc1O)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
• InChIKey: LWTJEJCZJFZKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dihydroxyphenyl)ethanone
• Synonyms: 2-Chloro-3',4'-dihydroxyacetophenone; 1-Chloroacetyl-3,4-dihydroxybenzene; 2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone; 3,4-Dihydroxyphenacyl chloride; Chloro Acetyl Catechol; 4-(CHLORACETAL)CATECHOL; 2-chloro-1-(3,4-dihydroxyphenyl)ethanone; 4-(Chloroacetyl)catechol; 2-Chloro-3′,4′-dihydroxyacetophenone; alpha-Chloro-3,4-dihydroxyacetophenone; 2-Chloro-3',4'-dihydroxyacetophenone; 4-(氯乙酰基)儿茶酚; 2-氯-3′,4′-二羟基苯乙酮; 2-氯-3',4'-二羟基苯乙酮

Database IDs

• CAS Number: 99-40-1
• EC Number: 202-754-8
• MDL Number: MFCD00002200
• Beilstein Number: 2092660
• PubChem SID: 162089699; 24892617
• PubChem CID: 66834

CALCULATED PROPERTIES

• Acid pKa: 7.8492126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4591818
• LogD (pH = 7.4): 1.3301561
• Log P: 1.4611065
• Molar Refractivity: 45.1758 cm^3
• Polarizability: 17.181181 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 163-165°C; 172-176°C; 174-176 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: 97%
• Linear Formula: (HO)2C6H3COCH2Cl

DETAILS

MP Biomedicals - 05220367

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C34405

Packaging
25 g in poly bottle