Octafluorotoluene

HCID 9906
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Basic information

CAS
434-64-0
Standard SMILES
Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey
USPWUOFNOTUBAD-UHFFFAOYSA-N
Molecular formula
C7F8
Average molar mass
236.06 g/mol
Monoisotopic mass
235.98722576

Overview

derivatizing agent for steroids in human plasma

Names & identifiers

Preferred name
Octafluorotoluene
IUPAC
1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
English name
OCTAFLUOROTOLUENE
Molecular formula
C7F8
Molecular weight
236.06

Names & synonyms

OCTAFLUOROTOLUENE434-64-0PerfluorotolueneToluene, octafluoro-(Trifluoromethyl)pentafluorobenzenePentafluorobenzotrifluoride4EFB94M9FVBenzene, 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)-NSC-88302RefChem:167723207-104-71,2,3,4,5-Pentafluoro-6-(trifluoromethyl)benzene
Show more names
OctafLOctafluortoluolOctaflurotolueneoctafluoro-toluen0ctafluorotoluenetoluene,octafluoro-Perfluorotoluene 98%
Benzene, pentafluoro(trifluoromethyl)-MFCD00000375C7F8DTXSID1059993Octafluorotoluene, 98%UNII-4EFB94M9FV2,3,4,5,6-pentafluoro-1-(trifluoromethyl)benzeneSCHEMBL308464

Database identifiers

CAS
434-64-0
PubChem CID
9906
DTXSID
DTXSID1059993
ChEMBL
CHEMBL455799
UNII
4EFB94M9FV
EC Number
207-104-7
Nikkaji
J48.035E

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
0
Heavy atoms
15

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesBoiling point
LogP3.0
Vapor Pressure29.0 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
-65.6 °C · -65.6 °C
Boiling point
104 °C · 104 °C (lit.)
Density
1.666 g/mL · 1.666 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.368(lit.)
Flash point
69 °F · 69 °F
storage temp.
Flammables area

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryCauses changes in recordings from specific areas of the CNS and convulsions in inhalation lethal-concentration studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion and inhalation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLC50 (rat) = 2,700 mg/m3/4hr

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
XT3530000
ridadr
UN 1993 3/PG 2
hs_code
29039990

Chemistry & industry

Uses & manufacturing

UsesDerivatizing agent for steroids in human plasma. [ChemIDplus]
General Manufacturing InformationBenzene, 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)-: ACTIVE

Applications

UsesPerfluorotoluene is a perfluorohydrocarbon and is frequently used as an industrial reagent.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
常州新氟化学有限公司13275212658 · [email protected]

Related reactions

12 records
New reaction record

Compound notes

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