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627-18-9 molecular structure
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3-bromopropan-1-ol

ChemBase ID: 74392
Molecular Formular: C3H7BrO
Molecular Mass: 138.99108
Monoisotopic Mass: 137.96802684
SMILES and InChIs

SMILES:
OCCCBr
Canonical SMILES:
OCCCBr
InChI:
InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
InChIKey:
RQFUZUMFPRMVDX-UHFFFAOYSA-N

Cite this record

CBID:74392 http://www.chembase.cn/molecule-74392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
627-18-9
EC Number
210-986-6
MDL Number
MFCD00002942
Beilstein Number
969160
PubChem SID
162039311
24850196
PubChem CID
12308

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.9464445  H Acceptors
H Donor LogD (pH = 5.5) 0.39136776 
LogD (pH = 7.4) 0.39136776  Log P 0.39136776 
Molar Refractivity 25.4535 cm3 Polarizability 9.801058 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
62 °C/5 mmHg(lit.) expand Show data source
70-72°C/10mm expand Show data source
71-73°C/11mm expand Show data source
Flash Point
101 °C expand Show data source
213.8 °F expand Show data source
93°C expand Show data source
93°C(199°F) expand Show data source
Density
1.537 g/mL at 25 °C(lit.) expand Show data source
1.59 expand Show data source
1.590 expand Show data source
Refractive Index
1.4885 expand Show data source
n20/D 1.488 expand Show data source
n20/D 1.488(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
UA7385000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P261-P280G-P305+P351+P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
silver wool as stabilizer expand Show data source
Linear Formula
Br(CH2)3OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 167169 external link
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 external link
General description
may contain traces of 1,3-dibromopropane
Toronto Research Chemicals - B686650 external link
Structure-mutagenic activity relationships in the Salmonella typhimurium TA100 strain in a series of short-chain halogenated hydrocarbons and alcohols.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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