cyclopropyl(2H2)methanol

• ChemBase ID: 134563
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: C(C1CC1)O
• Canonical SMILES: OCC1CC1
• InChI: InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
• InChIKey: GUDMZGLFZNLYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(^2H₂)methanol
• IUPAC Traditional name: cyclopropyl(^2H₂)methanol
• Synonyms: Cyclopropylmethan-d2-ol; 羟甲基环丙烷-d2

Database IDs

• CAS Number: 90568-07-3
• MDL Number: MFCD08702796
• PubChem SID: 162228839
• PubChem CID: 71308818

CALCULATED PROPERTIES

• Acid pKa: 17.100975
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2620002
• LogD (pH = 7.4): 0.2620002
• Log P: 0.2620002
• Molar Refractivity: 20.2033 cm^3
• Polarizability: 7.9887843 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C mmHg(lit.)
• Flash Point: 35 °C; 95 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 1987 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 74.08 by atom % calculation
• Linear Formula: C3H5CD2OH

DETAILS

Sigma Aldrich - 578509

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.