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60811-24-7 molecular structure
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3,4-difluorobenzene-1-thiol

ChemBase ID: 98311
Molecular Formular: C6H4F2S
Molecular Mass: 146.1577664
Monoisotopic Mass: 146.00017757
SMILES and InChIs

SMILES:
Sc1cc(c(cc1)F)F
Canonical SMILES:
Sc1ccc(c(c1)F)F
InChI:
InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey:
BGVRHDQMTMPAEZ-UHFFFAOYSA-N

Cite this record

CBID:98311 http://www.chembase.cn/molecule-98311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-difluorobenzene-1-thiol
IUPAC Traditional name
3,4-difluorobenzenethiol
Synonyms
3,4-Difluorothiophenol
3,4-Difluorobenzenethiol
3,4-Difluorothiophenol 97%
3,4-Difluorothiophenol
3,4-二氟苯硫酚
CAS Number
60811-24-7
MDL Number
MFCD03094279
PubChem SID
162084757
24879070
PubChem CID
2778378

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7134438  H Acceptors
H Donor LogD (pH = 5.5) 1.589186 
LogD (pH = 7.4) 0.947941  Log P 2.351857 
Molar Refractivity 34.5006 cm3 Polarizability 12.775289 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
169-170 °C(lit.) expand Show data source
169-170°C expand Show data source
169-170°C expand Show data source
Flash Point
118.4 °F expand Show data source
48 °C expand Show data source
48.9°C expand Show data source
48°C(118°F) expand Show data source
Density
1.323 expand Show data source
1.323 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.528(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Flammable/Irritant/Stench/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
F2C6H3SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549223 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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