Basic information
- CAS
1535-67-7- Standard SMILES
FC(F)Sc1ccccc1- InChIKey
KDNBCPHMQJEQLV-UHFFFAOYSA-N- Molecular formula
- C7H6F2S
- Average molar mass
- 160.19 g/mol
- Monoisotopic mass
- 160.01582769
Names & identifiers
- Preferred name
- [(Difluoromethyl)thio]benzene
- IUPAC
- difluoromethylsulfanylbenzene
- English name
- [(difluoromethyl)thio]benzene
- Molecular formula
- C7H6F2S
- Molecular weight
- 160.18
Names & synonyms
1535-67-7[(difluoromethyl)thio]benzene((Difluoromethyl)thio)benzeneEINECS 216-255-8DTXSID00165340RefChem:67115DTXCID3087831216-255-8difluoromethyl phenyl sulfideDifluoromethylsulfanylbenzenePhenyl difluoromethyl sulfide[(DIFLUOROMETHYL)SULFANYL]BENZENE
Show more names
alpha,alpha-Difluorothioanisole
MFCD16301013Benzene, [(difluoromethyl)thio]-difluoromethylthiobenzeneDifluoromethylsulfanyl-benzeneCS-0060568I11988(Difluoromet(difluoromethyl)(phenyl)sulfane
Database identifiers
- CAS
1535-67-7- PubChem CID
- 73752
- DTXSID
DTXSID00165340- UNII
- B5Q3LB9LTS
- EC Number
- 216-255-8
- Nikkaji
- J206.757I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 89.6
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
LogP2.89
Physicochemical properties
- Boiling point
- 63 °C/7mmHg · 63°C/7mmHg(lit.)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- refractive index
- 1.509 to · 1.5090 to 1.5130
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
- InChIKey
- KDNBCPHMQJEQLV-UHFFFAOYSA-N
- SMILES
- C1(SC(F)F)=CC=CC=C1
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- UN 1993 3/PG III
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H315-H319-H226
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesDifluoromethyl phenyl sulfide is an ether derivative that can be used as a biochemical reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers52 total
Related reactions
4 records
Compound notes
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