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91407-48-6 molecular structure
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1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene

ChemBase ID: 134555
Molecular Formular: C9H10ClFO2
Molecular Mass: 204.6259032
Monoisotopic Mass: 204.03533546
SMILES and InChIs

SMILES:
COc1cc(c(cc1OC)F)CCl
Canonical SMILES:
COc1cc(CCl)c(cc1OC)F
InChI:
InChI=1S/C9H10ClFO2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKey:
FKDJCJSSPNZLOR-UHFFFAOYSA-N

Cite this record

CBID:134555 http://www.chembase.cn/molecule-134555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene
IUPAC Traditional name
1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene
Synonyms
2-Fluoro-4,5-dimethoxybenzyl chloride
2-氟-4,5-二甲氧基苄基氯
CAS Number
91407-48-6
MDL Number
MFCD03411464
PubChem SID
162228831
PubChem CID
4250631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
526517 external link Add to cart Please log in.
Data Source Data ID
PubChem 4250631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3878474  LogD (pH = 7.4) 2.3878474 
Log P 2.3878474  Molar Refractivity 49.0677 cm3
Polarizability 18.784552 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-54 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 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
RID/ADR
UN 1759 8/PG 2 expand Show data source
Linear Formula
(CH3O)2C6H3(F)CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526517 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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