Home > Compound List > Compound details
4693-91-8 molecular structure
click picture or here to close

2-(4-methoxyphenyl)acetyl chloride

ChemBase ID: 147126
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
COc1ccc(cc1)CC(=O)Cl
Canonical SMILES:
COc1ccc(cc1)CC(=O)Cl
InChI:
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3
InChIKey:
CXJOONIFSVSFAD-UHFFFAOYSA-N

Cite this record

CBID:147126 http://www.chembase.cn/molecule-147126.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)acetyl chloride
IUPAC Traditional name
2-(4-methoxyphenyl)acetyl chloride
Synonyms
4-Methoxyphenylacetyl chloride
4-Methoxyphenylacetyl chloride
4-甲氧基苯基乙酰氯
4-甲氧基苯乙酰氯
CAS Number
4693-91-8
EC Number
000-000-0
MDL Number
MFCD00075474
Beilstein Number
908061
PubChem SID
24862559
162241317
24883842
PubChem CID
2734688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.250456  H Acceptors
H Donor LogD (pH = 5.5) 1.9866525 
LogD (pH = 7.4) 1.9866525  Log P 1.9866525 
Molar Refractivity 47.6873 cm3 Polarizability 18.474009 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
143 °C/10 mmHg(lit.) expand Show data source
143°C/10mm 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
1.208 expand Show data source
1.208 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5400 expand Show data source
n20/D 1.54(lit.) expand Show data source
n20/D 1.542 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
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
14-34-37 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45 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
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (AT) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OC6H4CH2COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 365696 external link
Packaging
2, 10 g in glass bottle
Sigma Aldrich - 65158 external link
Caution
may discolor to red on storage

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