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824-98-6 molecular structure
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1-(chloromethyl)-3-methoxybenzene

ChemBase ID: 52477
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
C(c1cc(ccc1)OC)Cl
Canonical SMILES:
ClCc1cccc(c1)OC
InChI:
InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKey:
VGISFWWEOGVMED-UHFFFAOYSA-N

Cite this record

CBID:52477 http://www.chembase.cn/molecule-52477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-3-methoxybenzene
IUPAC Traditional name
benzyl chloride,3-methoxy
Synonyms
3-Methoxybenzyl chloride
3-(Chloromethyl)anisole
3-Methoxybenzyl chloride
1-(Chloromethyl)-3-methoxybenzene
3-(氯甲基)苯甲醚
3-甲氧基氯苄
3-甲氧基苄氯
CAS Number
824-98-6
EC Number
212-541-1
MDL Number
MFCD00000907
Beilstein Number
636684
PubChem SID
162057240
24852566
PubChem CID
69994

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4028165  LogD (pH = 7.4) 2.4028165 
Log P 2.4028165  Molar Refractivity 42.3881 cm3
Polarizability 16.499487 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)
Boiling Point
122-123°C/12mm expand Show data source
124 °C/13 mmHg(lit.) expand Show data source
124°C/13mm expand Show data source
Flash Point
101 °C expand Show data source
101°C(213°F) expand Show data source
213.8 °F expand Show data source
Density
1.078 expand Show data source
1.078 g/mL expand Show data source
1.078 g/mL at 25 °C(lit.) expand Show data source
1.16 expand Show data source
Refractive Index
1.5440 expand Show data source
n20/D 1.544(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN1760 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
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Contains
potassium carbonate as stabilizer expand Show data source
Linear Formula
CH3OC6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 209384 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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