1,1,1-Trifluoro-N-phenylmethanesulfonamide

HCID 68012

Notes Reactions

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Basic information

CAS: 456-64-4
Standard SMILES: O=S(=O)(Nc1ccccc1)C(F)(F)F
InChIKey: OXDSKEQSEGDAFN-UHFFFAOYSA-N
Molecular formula: C7H6F3NO2S
Average molar mass: 225.19 g/mol
Monoisotopic mass: 225.00713409

Names & identifiers

Preferred name: 1,1,1-Trifluoro-N-phenylmethanesulfonamide
IUPAC: 1,1,1-trifluoro-N-phenylmethanesulfonamide
English name: trifluoromethanesulfonanilide
Molecular formula: C7H6F3NO2S
Molecular weight: 225.19

Names & synonyms

1,1,1-trifluoro-n-phenylmethanesulfonamide456-64-4TrifluoromethanesulfonanilideN-PhenyltriflamideN-Phenyl-1,1,1-trifluoromethanesulfonamide9VYX7S52FKDTXSID20196570RefChem:899590DTXCID60119061805-920-3MFCD00521820Phenyltriflamide

Show more names

Trifluoromethanesulfonaniline1,1,1-Trifluoromethanesulfonanilide1,1,1-trifluoro-N-phenylmethylsulfonyl

N-PhenyltrifluoromethanesulfonamideMethanesulfonamide, 1,1,1-trifluoro-N-phenyl-SCHEMBL2161851,1,1-Trifluoro-N-phenyl-methanesulfonamideMethanesulfonamide, N-phenyl-1,1,1-trifluoro-HMS1784H08N-[(Trifluoromethyl)sulfonyl]anilineN-Phenyl(trifluoromethane)sulfonamide

Database identifiers

CAS: 456-64-4
PubChem CID: 68012
DTXSID: DTXSID20196570
ChEMBL: CHEMBL286402
UNII: 9VYX7S52FK
EC Number: 805-920-3
Nikkaji: J549.712D

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 54.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 274

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point: 65 · 65-66℃
Boiling point: 233.5 · 233.5±50.0 °C(Predicted)
Density: 1.539 · 1.539±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.35 · 4.35±0.10(Predicted)
color: White to Almost white
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319
Precautionary statements: 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405
RIDADR: 2811 · UN 2811 6.1/PG III
RTECS: 482000 · PB0482000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2904100090 · 2904100090
REACH Registrations: Active
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 10-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24155

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Safety data

rtecs: PB0482000
ridadr: UN 2811 6.1/PG III
hs_code: 2904100090
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1
packing_group: III
Hazard statements: H301-H315-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405