3-iodopropan-1-ol

• ChemBase ID: 9422
• Molecular Formular: C3H7IO
• Molecular Mass: 185.99155
• Monoisotopic Mass: 185.95416284
• SMILES: ICCCO
• Canonical SMILES: OCCCI
• InChI: InChI=1S/C3H7IO/c4-2-1-3-5/h5H,1-3H2
• InChIKey: CQVWOJSAGPFDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopropan-1-ol
• IUPAC Traditional name: 3-iodopropan-1-ol
• Synonyms: 3-Iodo-1-propanol; 3-Iodo-1-propanol; 3-碘-1-丙醇

Database IDs

• CAS Number: 627-32-7
• EC Number: 210-995-5
• MDL Number: MFCD00060329
• PubChem SID: 160972729; 24868601
• PubChem CID: 69390

CALCULATED PROPERTIES

• Acid pKa: 15.94873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8216455
• LogD (pH = 7.4): 0.8216455
• Log P: 0.8216455
• Molar Refractivity: 30.7022 cm^3
• Polarizability: 12.133813 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/38 mmHg(lit.); 115°C/38mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.942 g/mL at 25 °C(lit.); 1.95
• Refractive Index: 1.5560; n20/D 1.556(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: true
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: I(CH2)3OH

DETAILS

Sigma Aldrich - 451061

Packaging
1, 10 g in glass bottle