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3840-30-0 molecular structure
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5-(chloromethyl)-1,2,3-trimethoxybenzene

ChemBase ID: 8644
Molecular Formular: C10H13ClO3
Molecular Mass: 216.66142
Monoisotopic Mass: 216.05532196
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)CCl)OC)OC)OC
Canonical SMILES:
COc1cc(CCl)cc(c1OC)OC
InChI:
InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
InChIKey:
XXRUQNNAKXZSOS-UHFFFAOYSA-N

Cite this record

CBID:8644 http://www.chembase.cn/molecule-8644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-1,2,3-trimethoxybenzene
IUPAC Traditional name
5-(chloromethyl)-1,2,3-trimethoxybenzene
Synonyms
5-(Chloromethyl)pyrogallol trimethyl ether
3,4,5-Trimethoxybenzyl chloride
3,4,5-Trimethoxybenzyl chloride
3,4,5-Trimethoxybenzyl chloride 97%
5-(氯甲基)邻苯三酚三甲醚
3,4,5-三甲氧基苄氯
CAS Number
3840-30-0
EC Number
223-330-9
MDL Number
MFCD00040716
Beilstein Number
911181
PubChem SID
160971951
24889626
PubChem CID
77448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.087474  LogD (pH = 7.4) 2.087474 
Log P 2.087474  Molar Refractivity 55.3145 cm3
Polarizability 21.57848 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
59-61°C expand Show data source
60-63 °C expand Show data source
61-63°C expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under inert gas expand Show data source
KEEP COLD, LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 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
Risk Statements
34-37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false 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
GHS Precautionary statements
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
98% expand Show data source
Empirical Formula (Hill Notation)
C10H13ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92176 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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