(4-chlorophenyl)methanol

• ChemBase ID: 89448
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: OCc1ccc(cc1)Cl
• Canonical SMILES: OCc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: PTHGDVCPCZKZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methanol
• IUPAC Traditional name: P-chlorobenzyl alcohol
• Synonyms: 4-Chloro benzyl alcohol; (4-Chlorophenyl)methanol; 4-Chlorobenzyl alcohol 98%; 4-Chlorobenzyl alcohol; p-CHLOROBENZYL ALCOHOL; (4-chlorophenyl)methanol; 4-氯苄醇; 对氯苄醇

Database IDs

• CAS Number: 873-76-7
• EC Number: 212-852-2
• MDL Number: MFCD00004652
• Beilstein Number: 636502
• PubChem SID: 24892520; 24854269; 162076328
• PubChem CID: 13397

CALCULATED PROPERTIES

• Acid pKa: 14.9613495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8099407
• LogD (pH = 7.4): 1.8099407
• Log P: 1.8099407
• Molar Refractivity: 37.6787 cm^3
• Polarizability: 14.648327 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C; 68-71 °C(lit.); 68-71°C; 68-72°C
• Boiling Point: 234 °C(lit.); 234°C; 234°C

Safety Information

• Storage Warning: Irritant
• RTECS: DN9242000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H4CH2OH

DETAILS

MP Biomedicals - 05226170

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C27115

Application
Reagent for carboxyl group protection.
Packaging
25, 100 g in poly bottle

REFERENCES

• Reagent for the protection of carboxyl groups as their 4-chlorobenzyl esters, more stable to acid than the corresponding benzyl esters: J. Org. Chem., 41, 2579 (1976).