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

• ChemBase ID: 135379
• Molecular Formular: C6HCl5O
• Molecular Mass: 272.29246903
• Monoisotopic Mass: 269.86713208
• SMILES: [13c]1([13c]([13c]([13c]([13c]([13c]1Cl)Cl)Cl)Cl)Cl)O
• Canonical SMILES: Cl[13c]1[13c](O)[13c](Cl)[13c]([13c]([13c]1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: IZUPBVBPLAPZRR-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachloro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: pentachloro(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: Pentachlorophenol-13C6; 五氯苯酚-13C6

Database IDs

• MDL Number: MFCD00145077
• PubChem SID: 162229653; 24881937
• PubChem CID: 12273179

CALCULATED PROPERTIES

• Acid pKa: 4.982652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.069792
• LogD (pH = 7.4): 2.7910223
• Log P: 4.6899037
• Molar Refractivity: 52.0629 cm^3
• Polarizability: 20.81 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3155
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-26-36/37/38-40-50/53
• Safety Statements: 22-36/37-45-52-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H330-H335-H351-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 3155 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 272.23 by atom % calculation
• Linear Formula: 13C6Cl5OH

DETAILS

Sigma Aldrich - 606340

Packaging
10 mg in glass bottle
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.