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638-29-9 molecular structure
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pentanoyl chloride

ChemBase ID: 123363
Molecular Formular: C5H9ClO
Molecular Mass: 120.57736
Monoisotopic Mass: 120.03419259
SMILES and InChIs

SMILES:
C(=O)(Cl)CCCC
Canonical SMILES:
CCCCC(=O)Cl
InChI:
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
InChIKey:
XGISHOFUAFNYQF-UHFFFAOYSA-N

Cite this record

CBID:123363 http://www.chembase.cn/molecule-123363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentanoyl chloride
IUPAC Traditional name
pentanoyl chloride
Synonyms
pentanoyl chloride
Valeroyl chloride
Pentanoyl chloride
Valeryl chloride
戊酰氯
CAS Number
638-29-9
EC Number
211-330-1
MDL Number
MFCD00000757
Beilstein Number
506293
PubChem SID
24849658
162217716
24890027
PubChem CID
61186

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8996571  LogD (pH = 7.4) 1.8996571 
Log P 1.8996571  Molar Refractivity 30.3311 cm3
Polarizability 11.898761 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-110°C expand Show data source
Boiling Point
125-127 °C(lit.) expand Show data source
125-127°C expand Show data source
Flash Point
32 °C expand Show data source
32°C(89°F) expand Show data source
89.6 °F expand Show data source
Density
0.995 g/mL at 20 °C expand Show data source
1.010 expand Show data source
1.016 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4200 expand Show data source
n20/D 1.42(lit.) expand Show data source
n20/D 1.420 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2502 expand Show data source
UN2502 expand Show data source
MSDS Link
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
2 expand Show data source
II expand Show data source
Risk Statements
10-20/22-34 expand Show data source
10-20-35 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314-H331 expand Show data source
H301-H332-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2502 8/PG 2 expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3(CH2)3COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 157147 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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