2-chloro(2H4)phenol

• ChemBase ID: 146826
• Molecular Formular: C6H5ClO
• Molecular Mass: 128.5563
• Monoisotopic Mass: 128.00289246
• SMILES: c1ccc(c(c1)O)Cl
• Canonical SMILES: Oc1ccccc1Cl
• InChI: InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: ISPYQTSUDJAMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₄)phenol
• IUPAC Traditional name: 2-chloro(^2H₄)phenol
• Synonyms: 2-Chlorophenol-3,4,5,6-d4; 2-氯苯酚-3,4,5,6-d4

Database IDs

• CAS Number: 93951-73-6
• MDL Number: MFCD00142898
• PubChem SID: 24868478; 162241018
• PubChem CID: 16212938

CALCULATED PROPERTIES

• Acid pKa: 7.9675875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.272258
• LogD (pH = 7.4): 2.170503
• Log P: 2.2737253
• Molar Refractivity: 32.8437 cm^3
• Polarizability: 12.836359 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8 °C(lit.)
• Boiling Point: 175-176 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.279 g/mL at 25 °C
• Refractive Index: n20/D 1.558(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2021
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-51/53
• Safety Statements: 28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H411
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 2021 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 132.50 by atom % calculation
• Linear Formula: ClC6D4OH

DETAILS

Sigma Aldrich - 449423

Packaging
100, 250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.