3,5-dichlorophenol

• ChemBase ID: 53396
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 163.00136
• Monoisotopic Mass: 161.96392011
• SMILES: c1(cc(cc(c1)O)Cl)Cl
• Canonical SMILES: Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorophenol
• IUPAC Traditional name: 3,5-dichlorophenol
• Synonyms: 3,5-Dichlorophenol; 3,5-Dichlorophenol; 1,3-Dichloro-5-hydroxybenzene; 3,5-二氯苯酚

Database IDs

• CAS Number: 591-35-5
• EC Number: 209-714-9
• MDL Number: MFCD00002259
• Beilstein Number: 1906458
• PubChem SID: 162058159; 24867821; 24894077; 24869730
• PubChem CID: 11571

CALCULATED PROPERTIES

• Acid pKa: 8.064089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8765943
• LogD (pH = 7.4): 2.7932012
• Log P: 2.87777
• Molar Refractivity: 37.6485 cm^3
• Polarizability: 14.741476 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68°C; 63-68°C; 65-68 °C(lit.); 67 - 69°C
• Boiling Point: 233 °C(lit.); 233°C; 233°C
• Hydrophobicity(logP): 3.302

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant/Store under Argon
• RTECS: SK8820000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 2020; UN2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-36/37/38-51/53; 22-36/38; 23/24/25-36/38
• Safety Statements: 26-28; 26-28-45; 26-36/37-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331; H312-H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280H-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: Cl2C6H3OH

DETAILS

MP Biomedicals - 05212098

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D70600

Packaging
10 g in glass bottle

Sigma Aldrich - 31595

Legal Information
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