Home > Compound List > Compound details
17082-09-6 molecular structure
click picture or here to close

(2E)-3-phenylprop-2-enoyl chloride

ChemBase ID: 123343
Molecular Formular: C9H7ClO
Molecular Mass: 166.60428
Monoisotopic Mass: 166.01854252
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccccc1)Cl
Canonical SMILES:
ClC(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey:
WOGITNXCNOTRLK-VOTSOKGWSA-N

Cite this record

CBID:123343 http://www.chembase.cn/molecule-123343.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-phenylprop-2-enoyl chloride
3-phenylprop-2-enoyl chloride
IUPAC Traditional name
(2E)-3-phenylprop-2-enoyl chloride
3-phenylprop-2-enoyl chloride
Synonyms
cinnamoyl chloride
trans-3-Phenylacryloyl chloride
Cinnamoyl chloride
trans-Cinnamoyl chloride
反式-3-苯基丙烯酰氯
肉桂酰氯
反-肉桂酰氯
反式肉桂酰氯
CAS Number
17082-09-6
102-92-1
EC Number
203-065-5
MDL Number
MFCD00000732
Beilstein Number
606265
Merck Index
142301
PubChem SID
24893025
162217696
PubChem CID
5354261

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.669416  LogD (pH = 7.4) 2.669416 
Log P 2.669416  Molar Refractivity 46.9184 cm3
Polarizability 17.605965 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)
Solubility
dioxane: soluble0.1 g/mL, clear expand Show data source
Melting Point
34-36 °C expand Show data source
35-37 °C(lit.) expand Show data source
35-37°C expand Show data source
Boiling Point
256-258 °C(lit.) expand Show data source
256-258°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
1.162 expand Show data source
Refractive Index
1.5845 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
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
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (AT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH=CHCOCl expand Show data source
Empirical Formula (Hill Notation)
C9H7ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C81101 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle