2,4-dichloro(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 135892
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 168.95728903
• Monoisotopic Mass: 167.98404914
• SMILES: [13cH]1[13cH][13c]([13c]([13cH][13c]1Cl)Cl)O
• Canonical SMILES: Cl[13c]1[13cH][13cH][13c]([13c]([13cH]1)Cl)O
• InChI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: HFZWRUODUSTPEG-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 2,4-Dichlorophenol-13C6; 2,4-二氯苯酚-13C6

Database IDs

• CAS Number: 1202864-83-2
• MDL Number: MFCD01076500
• PubChem SID: 162230163
• PubChem CID: 71309468

CALCULATED PROPERTIES

• Acid pKa: 7.440408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8728518
• LogD (pH = 7.4): 2.5992773
• Log P: 2.87777
• Molar Refractivity: 37.6485 cm^3
• Polarizability: 14.748643 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43 °C(lit.)
• Flash Point: 114 °C; 237.2 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-24-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 168.90 by atom % calculation
• Empirical Formula (Hill Notation): Cl213C6H4O

DETAILS

Sigma Aldrich - 720267

Packaging
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.