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620-20-2 molecular structure
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1-chloro-3-(chloromethyl)benzene

ChemBase ID: 85621
Molecular Formular: C7H6Cl2
Molecular Mass: 161.02854
Monoisotopic Mass: 159.98465555
SMILES and InChIs

SMILES:
Clc1cccc(c1)CCl
Canonical SMILES:
ClCc1cccc(c1)Cl
InChI:
InChI=1S/C7H6Cl2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKey:
DDGRAFHHXYIQQR-UHFFFAOYSA-N

Cite this record

CBID:85621 http://www.chembase.cn/molecule-85621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(chloromethyl)benzene
IUPAC Traditional name
1-chloro-3-(chloromethyl)benzene
Synonyms
1-chloro-3-(chloromethyl)benzene
3,α-Dichlorotoluene
3-Chlorobenzyl chloride
m-CHLOROBENZYL CHLORIDE
alpha,3-Dichlorotoluene
3-Chlorobenzyl chloride
3-氯苄氯
α,3-二氯甲苯
间氯氯苄
CAS Number
620-20-2
EC Number
210-629-4
MDL Number
MFCD00000905
Beilstein Number
742266
PubChem SID
162072737
24854301
24847248
PubChem CID
12103

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1645327  LogD (pH = 7.4) 3.1645327 
Log P 3.1645327  Molar Refractivity 40.7297 cm3
Polarizability 15.858517 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
214-216°C expand Show data source
215-216 °C(lit.) expand Show data source
215-216°C expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
98°C expand Show data source
98°C(208°F) expand Show data source
Density
1.27 expand Show data source
1.27 g/mL at 25 °C(lit.) expand Show data source
1.270 expand Show data source
Refractive Index
1.5560 expand Show data source
n20/D 1.555(lit.) expand Show data source
n20/D 1.556 expand Show data source
Storage Warning
Toxic/Corrosive/Harmful/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
2235 expand Show data source
UN2235 expand Show data source
MSDS Link
Download expand Show data source
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
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34-51/53 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H302-H312-H332-H411-H401 expand Show data source
GHS Precautionary statements
P280-P273-P305+P351+P338-P309-P310 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 2235 6.1/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4CH2Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205656 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 115886 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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