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7205-90-5 molecular structure
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1-chloro-4-[(chloromethyl)sulfanyl]benzene

ChemBase ID: 150050
Molecular Formular: C7H6Cl2S
Molecular Mass: 193.09354
Monoisotopic Mass: 191.95672655
SMILES and InChIs

SMILES:
c1cc(ccc1SCCl)Cl
Canonical SMILES:
ClCSc1ccc(cc1)Cl
InChI:
InChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
InChIKey:
XPJUCMIJGVAEGF-UHFFFAOYSA-N

Cite this record

CBID:150050 http://www.chembase.cn/molecule-150050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-[(chloromethyl)sulfanyl]benzene
IUPAC Traditional name
1-chloro-4-[(chloromethyl)sulfanyl]benzene
Synonyms
Chloromethyl 4-chlorophenyl sulfide
对氯苯氯甲基硫醚
CAS Number
7205-90-5
EC Number
230-578-1
MDL Number
MFCD00000922
PubChem SID
24848277
162244212
PubChem CID
23610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
136344 external link Add to cart Please log in.
Data Source Data ID
PubChem 23610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5153546  LogD (pH = 7.4) 3.5153546 
Log P 3.5153546  Molar Refractivity 48.1089 cm3
Polarizability 18.914099 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
128-129 °C/12 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.348 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6065(lit.) expand Show data source
RTECS
CZ0200000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
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 expand Show data source
Safety Statements
26-27-28-36/37/39-45 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
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
Purity
97% expand Show data source
Linear Formula
ClC6H4SCH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136344 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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