4-chloro-3,5-dimethylphenol

• ChemBase ID: 92629
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Oc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
• InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dimethylphenol
• IUPAC Systematic name: 4-Chloro-3,5-dimethylphenol
• IUPAC Traditional name: dettol
• Synonyms: 4-Chloro-sym-m-xylenol; PCMX; 4-Chloro-3,5-xylenol; 4-Chloro-3,5-dimethylphenol 98%; 4-Chloro-3,5-dimethylphenol; Chloroxylenol; 4-CHLORO-3,5-DIMETHYLPHENOL; 4-氯-3,5-二甲苯酚; 4-氯-对称-间二甲苯酚; 4-氯-3,5-二甲基苯酚

Database IDs

• CAS Number: 88-04-0
• EC Number: 201-793-8
• MDL Number: MFCD00002324
• Beilstein Number: 1862539
• Merck Index: 142176
• PubChem SID: 162079327; 24892645; 24854638
• PubChem CID: 2723
• ATC CODE: D08AE05
• CHEMBL: 398440
• Chemspider ID: 21106017
• KEGG ID: D03473
• MeSH Name: chloroxylenol
• Unique Ingredient Identifier: 0F32U78V2Q
• Wikipedia Title: Chloroxylenol

CALCULATED PROPERTIES

• Acid pKa: 9.205084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3004827
• LogD (pH = 7.4): 3.293857
• Log P: 3.3005679
• Molar Refractivity: 42.9261 cm^3
• Polarizability: 16.319214 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116°C; 114 - 116°C; 114-116 °C; 114-116 °C(lit.); 114-116°C
• Boiling Point: ca 246°C
• Flash Point: 138°C(280°F)
• Partition Coefficient: 3.377
• pKa: 9.76
• pKb: 4.24

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: ZE6850000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/38-43; R:22-36/38-43; R22, R36/38, R43
• Safety Statements: 24-37; S:24-37; S2, S24, S37
• TSCA Listed: 是
• EU Index: 604-038-00-4
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• GHS Hazard statements: 302, 315, 317, 319; H302-H315-H317-H319; H315-H319-H317-H303
• GHS Precautionary statements: 280, 305+351+338; P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: ClC6H2(CH3)2OH

DETAILS

MP Biomedicals - 02154963

(4-Chloro-3,5-xylenol) Crystalline

Sigma Aldrich - C38303

Packaging
100, 500 g in poly bottle