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21615-34-9 molecular structure
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2-methoxybenzoyl chloride

ChemBase ID: 86666
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
O=C(c1ccccc1OC)Cl
Canonical SMILES:
COc1ccccc1C(=O)Cl
InChI:
InChI=1S/C8H7ClO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
InChIKey:
RZNHSEZOLFEFGB-UHFFFAOYSA-N

Cite this record

CBID:86666 http://www.chembase.cn/molecule-86666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybenzoyl chloride
IUPAC Traditional name
2-methoxybenzoyl chloride
Synonyms
2-(Methyloxy)benzoyl Chloride
2-Anisoyl Chloride
2-Methoxybenzoic Acid Chloride
2-Methoxybenzoyl Chloride
o-Methoxybenzoyl Chloride
ortho-Anisoyl Chloride
2-Methoxybenzoyl chloride
2-(Chlorocarbonyl)anisole
o-Anisoyl chloride
2-Methoxybenzoyl chloride
邻茴香酰氯
2-甲氧基苯甲酰氯
CAS Number
21615-34-9
EC Number
244-477-5
MDL Number
MFCD00000664
Beilstein Number
607605
PubChem SID
162073782
24855402
PubChem CID
88969

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0064871  LogD (pH = 7.4) 2.0064871 
Log P 2.0064871  Molar Refractivity 43.6359 cm3
Polarizability 16.621872 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
128-129 °C/8 mmHg(lit.) expand Show data source
128-129°C expand Show data source
128-129°C/8mm expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
84°C expand Show data source
84°C(184°F) expand Show data source
Density
1.146 expand Show data source
1.146 g/mL at 25 °C(lit.) expand Show data source
1.268 expand Show data source
Refractive Index
1.5724 expand Show data source
n20/D 1.572 expand Show data source
n20/D 1.572(lit.) expand Show data source
Storage Warning
Corrosive/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1729 expand Show data source
UN1729 expand Show data source
MSDS Link
Download expand Show data source
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
34-36/37 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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P210-P260-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 1729 8/PG 2 expand Show data source
Purity
≥97.0% (T) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 254703 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - M261020 external link
2-Methoxybenzoyl Chloride is an aromatic acyl chloride derived from anisic acid. 2-Methoxybenzoyl Chloride is used in the preparation of a wide range of compounds such as anti-virals, anti-bacterials and antitumor agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, Z. et al.: Chem. Biol. Drug Des., 79, 1018 (2012)
  • • Liu, W. et al.: Huax. Tong., 74, 665 (2012)
  • • Sousa, E. et al.: Eur. J. Med. Chem., 44, 3830 (2012)
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PATENTS

PATENTS

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INTERNET

INTERNET

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