(2H7)propan-2-ylbenzene

• ChemBase ID: 135031
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)C
• InChI: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-2-ylbenzene
• IUPAC Traditional name: (^2H₇)propan-2-ylbenzene
• Synonyms: Cumene-isopropyl-d7; Isopropyl-d7-benzene; 枯烯-异丙基-d7; 异丙基苯-d7

Database IDs

• CAS Number: 20201-28-9
• MDL Number: MFCD00190500
• PubChem SID: 162229306
• PubChem CID: 10749195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.218255
• LogD (pH = 7.4): 3.218255
• Log P: 3.218255
• Molar Refractivity: 40.2488 cm^3
• Polarizability: 15.938867 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154 °C
• Flash Point: 31 °C; 87.8 °F
• Density: 0.914 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1918
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-37-51/53-65
• Safety Statements: 24-37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304-H335
• GHS Precautionary statements: P261-P301 + P310-P331
• RID/ADR: UN 1918 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 127.10 by atom % calculation
• Linear Formula: C6H5CD(CD3)2

DETAILS

Sigma Aldrich - 616680

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.