(1,2,3,4,5,6-14C6)phenol

• ChemBase ID: 153397
• Molecular Formular: C6H6O
• Molecular Mass: 106.06649193
• Monoisotopic Mass: 106.06131675
• SMILES: [14cH]1[14cH][14cH][14c]([14cH][14cH]1)O
• Canonical SMILES: O[14c]1[14cH][14cH][14cH][14cH][14cH]1
• InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1+2,2+2,3+2,4+2,5+2,6+2
• InChIKey: ISWSIDIOOBJBQZ-YROCTSJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^4C₆)phenol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^4C₆)phenol
• Synonyms: Phenol-UL-14C

Database IDs

• CAS Number: 53379-77-4
• MDL Number: MFCD00055719
• PubChem SID: 162247536; 24857912
• PubChem CID: 11094559

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: toluene solution
• Flash Point: 39.2 °F; 4 °C
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1294
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-63-11-38-48/20-65-67-68
• Safety Statements: 53-16-36/37-45-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H336-H341-H350-H361d-H373
• GHS Precautionary statements: P201-P210-P261-P281-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1294 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Extent of Labeling: 1-30 mCi per mmol
• Linear Formula: 14C6H5OH

DETAILS

Sigma Aldrich - 297437

Packaging
sealed ampule