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3260-88-6 molecular structure
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1-chloro-3-methoxy-2-methylbenzene

ChemBase ID: 52328
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
c1(c(cccc1OC)Cl)C
Canonical SMILES:
COc1cccc(c1C)Cl
InChI:
InChI=1S/C8H9ClO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey:
LTVRGAWOEOKGJZ-UHFFFAOYSA-N

Cite this record

CBID:52328 http://www.chembase.cn/molecule-52328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-methoxy-2-methylbenzene
IUPAC Traditional name
1-chloro-3-methoxy-2-methylbenzene
Synonyms
2-Chloro-6-methoxytoluene
3-Chloro-2-methylanisole
2-Methyl-3-chloroanisole
2-Chloro-6-methoxytoluene
2-Methoxy-6-chlorotoluene
3-氯-2-甲基苯甲醚
CAS Number
3260-88-6
EC Number
221-862-6
MDL Number
MFCD00070772
Beilstein Number
1862220
PubChem SID
162057091
24874308
PubChem CID
76749

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9330406  LogD (pH = 7.4) 2.9330406 
Log P 2.9330406  Molar Refractivity 42.3672 cm3
Polarizability 16.475643 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-3°C expand Show data source
Boiling Point
212-215°C expand Show data source
213-217 °C(lit.) expand Show data source
213-217°C expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
92°C(197°F) expand Show data source
Density
1.14 expand Show data source
1.16 g/mL at 25 °C(lit.) expand Show data source
1.160 expand Show data source
Refractive Index
1.5395 expand Show data source
n20/D 1.42(lit.) expand Show data source
Storage Warning
FLAMMABLE expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
90% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(CH3)OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523232 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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