3-bromopropan-1-ol

• ChemBase ID: 74392
• Molecular Formular: C3H7BrO
• Molecular Mass: 138.99108
• Monoisotopic Mass: 137.96802684
• SMILES: OCCCBr
• Canonical SMILES: OCCCBr
• InChI: InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
• InChIKey: RQFUZUMFPRMVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropan-1-ol
• IUPAC Traditional name: 3-bromopropanol
• Synonyms: 1-Bromo-3-propanol; 3-Bromopropyl Alcohol; 3-Hydroxypropyl Bromide; 3-Bromo-1-propanol; 3-bromopropan-1-ol; 3-Bromo-1-propanol; 1-Bromo-3-hydroxypropane; Trimethylene bromohydrin; 3-Bromopropan-1-ol 97%; 3-Bromo-propan-1-ol; 三甲烯溴醇; 3-溴-1-丙醇

Database IDs

• CAS Number: 627-18-9
• EC Number: 210-986-6
• MDL Number: MFCD00002942
• Beilstein Number: 969160
• PubChem SID: 24850196; 162039311
• PubChem CID: 12308

CALCULATED PROPERTIES

• Acid pKa: 15.9464445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39136776
• LogD (pH = 7.4): 0.39136776
• Log P: 0.39136776
• Molar Refractivity: 25.4535 cm^3
• Polarizability: 9.801058 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/5 mmHg(lit.); 70-72°C/10mm; 71-73°C/11mm
• Flash Point: 101 °C; 213.8 °F; 93°C; 93°C(199°F)
• Density: 1.537 g/mL at 25 °C(lit.); 1.59; 1.590
• Refractive Index: 1.4885; n20/D 1.488; n20/D 1.488(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: UA7385000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 23-26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335-H227
• GHS Precautionary statements: P261-P280G-P305+P351+P338; 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: ≥97.0% (GC); 97%; 97+%; 98%
• Grade: purum
• Contains: silver wool as stabilizer
• Linear Formula: Br(CH2)3OH

DETAILS

Sigma Aldrich - 167169

Application
Employed in a synthesis of chiral, quaternary prolines via cyclization of quaternary amino acids.1
Recently used as a grafting agent in the synthesis of recyclable reagents for Swern oxidation
Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 18119

General description
may contain traces of 1,3-dibromopropane

Toronto Research Chemicals - B686650

Structure-mutagenic activity relationships in the Salmonella typhimurium TA100 strain in a series of short-chain halogenated hydrocarbons and alcohols.

REFERENCES

• Eder, E., et al.: Biochem. Pharmacol., 29, 993 (1980)
• Neudecker, T., et al.: Mutat. Res., 170, 1 (1980)
• Lag, M., et al.: Chem. Res. Toxicol., 4, 528 (1980)