CAS 672-58-2 3-(Trifluoromethyl)benzene-1-sulfonamide (HCID 244076)

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Basic information

CAS: 672-58-2
Standard SMILES: NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZUTVRDMZQSHCID-UHFFFAOYSA-N
Molecular formula: C7H6F3NO2S
Average molar mass: 225.19 g/mol
Monoisotopic mass: 225.00713409

Names & identifiers

Preferred name: 3-(Trifluoromethyl)benzene-1-sulfonamide
IUPAC: 3-(trifluoromethyl)benzenesulfonamide
English name: 3-(Trifluoromethyl)benzenesulfonamide
Molecular formula: C7H6F3NO2S
Molecular weight: 225.19

Names & synonyms

3-(trifluoromethyl)benzene-1-sulfonamideRefChem:496370640-124-83-(Trifluoromethyl)benzenesulfonamide672-58-2MFCD00042421NSC54561SCHEMBL962772HMS1433L01NSC-545613-(trifluoromethyl)-benzenesulfonamideAKOS000138313

Show more names

Α,Α,Α-IFLAB-BB F1084-00623-Sulphamoylbenzotrifluoride3-(Trifluoromethyl)benzenesulfomideΑ,Α,Α-Trifluorotoluene-3-Sulfonamide

CCG-243532IDI1_012334alpha,alpha,alpha-Trifluorotoluene-3-sulfonamide3-(trifluoromethyl)benzenesulphonamideBenzenesulfonamide, 3-(trifluoromethyl)-AMY2984m-trifluoromethylbenzenesulfonamide3-trifluoromethylbenzenesulfonamide

Database identifiers

CAS: 672-58-2
PubChem CID: 244076
DTXSID: DTXSID70288176
ChEMBL: CHEMBL2180606
EC Number: 640-124-8
Nikkaji: J2.405.887E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 122 · 122-126 °C(lit.)
Boiling point: 314.3 · 314.3±52.0 °C(Predicted)
Density: 1.482 · 1.482±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 9.69 · 9.69±0.60(Predicted)
color: White to Almost white
BRN: 2696480 · 2696480
InChI: 1S/C7H6F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H2,11,12,13)
InChIKey: ZUTVRDMZQSHCID-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cccc(c1)C(F)(F)F
CAS DataBase Reference: 672 · 672-58-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.