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206986-81-4 molecular structure
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2-chloro-3,5-difluorophenol

ChemBase ID: 94434
Molecular Formular: C6H3ClF2O
Molecular Mass: 164.5372264
Monoisotopic Mass: 163.98404884
SMILES and InChIs

SMILES:
Oc1c(c(cc(c1)F)F)Cl
Canonical SMILES:
Fc1cc(O)c(c(c1)F)Cl
InChI:
InChI=1S/C6H3ClF2O/c7-6-4(9)1-3(8)2-5(6)10/h1-2,10H
InChIKey:
ZQWULOHSTAQTKJ-UHFFFAOYSA-N

Cite this record

CBID:94434 http://www.chembase.cn/molecule-94434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3,5-difluorophenol
IUPAC Traditional name
2-chloro-3,5-difluorophenol
Synonyms
2-Chloro-3,5-difluorophenol
4,6-Difluoro-2-hydroxychlorobenzene
2-Chloro-3,5-difluorophenol 98%
2-氯-3,5-二氟苯酚
CAS Number
206986-81-4
MDL Number
MFCD00075400
PubChem SID
162081088
24861528
PubChem CID
2733297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.20401  H Acceptors
H Donor LogD (pH = 5.5) 2.4814928 
LogD (pH = 7.4) 1.389319  Log P 2.559129 
Molar Refractivity 33.2765 cm3 Polarizability 12.476567 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-46 °C(lit.) expand Show data source
45-46°C expand Show data source
Boiling Point
76 °C/37 mmHg(lit.) expand Show data source
76°C/37mm expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
66°C expand Show data source
Storage Warning
Highly Flammable/Irritant expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-33-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, 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 1325 4.1/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
ClC6H2(F)2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347809 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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