(2,4-dichlorophenyl)methanol

• ChemBase ID: 89449
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: Clc1c(ccc(c1)Cl)CO
• Canonical SMILES: OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
• InChIKey: DBHODFSFBXJZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichlorophenyl)methanol
• IUPAC Traditional name: 2,4-dichlorobenzyl alcohol
• Synonyms: Dybenal; Rapidosept; Myacide SP; 2,4-Dichloro-benzenemethanol; 2,4-Dichloro-benzyl Alcohol; 2,4-Dichlorobenzenemethanol; 2,4-Dichlorobenzyl Alcohol; Myacide; NSC 15635; Rapidosept; 2,4-DICHLOROBENZYL ALCOHOL; 2,4-Dichlorobenzyl alcohol; (2,4-Dichlorophenyl)methanol; 2,4-Dichlorobenzyl alcohol 97%; (2,4-dichlorophenyl)methanol; 2,4-二氯苯甲醇; 2,4-二氯苄醇

Database IDs

• CAS Number: 1777-82-8
• EC Number: 217-210-5
• MDL Number: MFCD00004606
• Beilstein Number: 1448652
• Merck Index: 143060
• PubChem SID: 24861826; 24848792; 162076329
• PubChem CID: 15684
• CHEBI ID: 48220
• Chemspider ID: 14918
• Wikipedia Title: 2,4-Dichlorobenzyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 14.683605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139855
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.572483 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 54-56°C; 55-58 °C(lit.); 55-58°C; 57 - 59°C; 57-59 °C; 57-60 °C; 57-61°C; 60-62°C
• Boiling Point: 150 °C (25 mmHg); 150°C/25mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.53

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• Storage Warning: Irritant
• RTECS: DO0890000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39; R
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280I-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 99%
• Grade: purum
• Linear Formula: Cl2C6H3CH2OH

DETAILS

MP Biomedicals - 05222895

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 146668

Packaging
50 g in poly bottle

Toronto Research Chemicals - R124500

An surgical antiseptic.

REFERENCES

• Purandare, A., et al.: Bioorg. Med. Chem. Lett., 15, 2669 (2005)
• Petric, I., et al.: Food Technol. Biotechnol., 45, 11 (2005)
• La Regina, G., et al.: J. Med. Chem., 51, 3841 (2005)