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50606-95-6 molecular structure
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4-hexylbenzoyl chloride

ChemBase ID: 79463
Molecular Formular: C13H17ClO
Molecular Mass: 224.72648
Monoisotopic Mass: 224.09679284
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)CCCCCC)Cl
Canonical SMILES:
CCCCCCc1ccc(cc1)C(=O)Cl
InChI:
InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3
InChIKey:
XRAHLPNMIIAEPP-UHFFFAOYSA-N

Cite this record

CBID:79463 http://www.chembase.cn/molecule-79463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hexylbenzoyl chloride
IUPAC Traditional name
4-hexylbenzoyl chloride
Synonyms
4-hexylbenzene-1-carbonyl chloride
4-Hexylbenzoyl chloride
4-n-Hexylbenzoyl chloride
4-己基苯甲酰氯
4-正己基苯甲酰氯
CAS Number
50606-95-6
EC Number
256-647-6
MDL Number
MFCD00000701
Beilstein Number
2208938
PubChem SID
162044226
24853311
PubChem CID
170863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 4.900423  Molar Refractivity 65.2189 cm3
Polarizability 25.038647 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.900423  LogD (pH = 7.4) 4.900423 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
176-177°C/22mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.029 expand Show data source
1.029 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5256 expand Show data source
n20/D 1.5256(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
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
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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 3265 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3(CH2)5C6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 222097 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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