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118943-26-3 molecular structure
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3-[2,5-bis(chloromethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride

ChemBase ID: 152906
Molecular Formular: C12H15Cl3O4S
Molecular Mass: 361.6691
Monoisotopic Mass: 359.975663
SMILES and InChIs

SMILES:
COc1cc(c(cc1CCl)OCCCS(=O)(=O)Cl)CCl
Canonical SMILES:
ClCc1cc(OC)c(cc1OCCCS(=O)(=O)Cl)CCl
InChI:
InChI=1S/C12H15Cl3O4S/c1-18-11-5-10(8-14)12(6-9(11)7-13)19-3-2-4-20(15,16)17/h5-6H,2-4,7-8H2,1H3
InChIKey:
JBLWGGLWXFFETE-UHFFFAOYSA-N

Cite this record

CBID:152906 http://www.chembase.cn/molecule-152906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2,5-bis(chloromethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride
IUPAC Traditional name
3-[2,5-bis(chloromethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride
Synonyms
3-[2,5-Bis(chloromethyl)-4-methoxyphenoxy]-1-propanesulfonyl chloride
3-[2,5-二(氯甲基)-4-甲氧基苯氧基]-1-丙磺酰氯
CAS Number
118943-26-3
MDL Number
MFCD05664250
PubChem SID
24880807
162247049
PubChem CID
16217306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
575496 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6780343  LogD (pH = 7.4) 2.6780343 
Log P 2.6780343  Molar Refractivity 81.8416 cm3
Polarizability 32.641243 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97 °C (dec.)(lit.) 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
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
26-36/37/39-45 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
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
Purity
98% expand Show data source
Linear Formula
H3COC6H2(O(CH2)3SO2Cl)(CH2Cl)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 575496 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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