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16331-45-6 molecular structure
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4-ethylbenzoyl chloride

ChemBase ID: 79615
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)CC)Cl
Canonical SMILES:
CCc1ccc(cc1)C(=O)Cl
InChI:
InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKey:
AVTLLLZVYYPGFX-UHFFFAOYSA-N

Cite this record

CBID:79615 http://www.chembase.cn/molecule-79615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylbenzoyl chloride
IUPAC Traditional name
4-ethylbenzoyl chloride
Synonyms
4-Ethylbenzoyl chloride
4-ethylbenzene-1-carbonyl chloride
4-乙基苯甲酰氯
CAS Number
16331-45-6
EC Number
240-404-6
MDL Number
MFCD00000697
Beilstein Number
2206041
PubChem SID
162044378
24857111
PubChem CID
85368

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1221485  LogD (pH = 7.4) 3.1221485 
Log P 3.1221485  Molar Refractivity 46.8149 cm3
Polarizability 17.675184 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)
Boiling Point
235-236 °C(lit.) expand Show data source
235-236°C 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
1.146 expand Show data source
1.147 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5479 expand Show data source
n20/D 1.5479(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
UN3094 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
20-23-26-36/37/39-45 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
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
97% expand Show data source
98+% expand Show data source
Linear Formula
C2H5C6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 283509 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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