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4521-61-3 molecular structure
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3,4,5-trimethoxybenzoyl chloride

ChemBase ID: 123332
Molecular Formular: C10H11ClO4
Molecular Mass: 230.64494
Monoisotopic Mass: 230.03458651
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)Cl)cc1OC)OC)OC
Canonical SMILES:
COc1cc(cc(c1OC)OC)C(=O)Cl
InChI:
InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
InChIKey:
BUHYMJLFRZAFBF-UHFFFAOYSA-N

Cite this record

CBID:123332 http://www.chembase.cn/molecule-123332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trimethoxybenzoyl chloride
IUPAC Traditional name
3,4,5-trimethoxybenzoyl chloride
Synonyms
3,4,5-Trimethoxybenzoyl chloride
3,4,5-trimethoxybenzoyl chloride
3,4,5-三甲氧基苯甲酰氯
CAS Number
4521-61-3
EC Number
224-851-4
MDL Number
MFCD00000675
Beilstein Number
403117
PubChem SID
24889624
24900415
162217685
PubChem CID
78282

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6911446  LogD (pH = 7.4) 1.6911446 
Log P 1.6911446  Molar Refractivity 56.5623 cm3
Polarizability 21.72456 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80 °C expand Show data source
78-82°C expand Show data source
81-84 °C(lit.) expand Show data source
Boiling Point
185 °C/18 mmHg(lit.) expand Show data source
185°C/18mm expand Show data source
Density
1.214 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
1 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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-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
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3O)3C6H2COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T69809 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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