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2067-33-6 molecular structure
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5-bromopentanoic acid

ChemBase ID: 93012
Molecular Formular: C5H9BrO2
Molecular Mass: 181.02776
Monoisotopic Mass: 179.97859153
SMILES and InChIs

SMILES:
BrCCCCC(=O)O
Canonical SMILES:
BrCCCCC(=O)O
InChI:
InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey:
WNXNUPJZWYOKMW-UHFFFAOYSA-N

Cite this record

CBID:93012 http://www.chembase.cn/molecule-93012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopentanoic acid
IUPAC Traditional name
5-bromopentanoic acid
Synonyms
5-Bromovaleric acid
5-Bromovaleric acid
5-Bromopentanoic acid
5-Bromopentanoic acid
5-BROMOVALERIC ACID
5-溴戊酸
CAS Number
2067-33-6
EC Number
218-185-3
MDL Number
MFCD00004414
Beilstein Number
1745664
PubChem SID
24849734
162079710
PubChem CID
16368

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.737712  H Acceptors
H Donor LogD (pH = 5.5) -0.29263476 
LogD (pH = 7.4) -1.8201485  Log P 1.469736 
Molar Refractivity 34.4358 cm3 Polarizability 13.41587 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-41°C expand Show data source
37-42 °C expand Show data source
38-40 °C(lit.) expand Show data source
38-41°C expand Show data source
Boiling Point
142-145°C/13mm expand Show data source
142-145°C/13mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
>110°C expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Corrosive/Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3261 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
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 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
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Br(CH2)4COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 158410 external link
Packaging
10, 50, 250 g in glass bottle

REFERENCES

REFERENCES

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  • • Useful fragment for the introduction of C-5 side chains of prostaglandins, etc.
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PATENTS

PATENTS

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INTERNET

INTERNET

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