CAS 72505-21-6 4-(Trifluoromethyl)thiobenzamide (HCID 2734823)

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Basic information

CAS: 72505-21-6
Standard SMILES: NC(=S)c1ccc(C(F)(F)F)cc1
InChIKey: IPRFNMJROWWFBH-UHFFFAOYSA-N
Molecular formula: C8H6F3NS
Average molar mass: 205.2 g/mol
Monoisotopic mass: 205.01730485

Names & identifiers

Preferred name: 4-(Trifluoromethyl)thiobenzamide
IUPAC: 4-(trifluoromethyl)benzenecarbothioamide
English name: 4-(Trifluoromethyl)thiobenzamide
Molecular formula: C8H6F3NS
Molecular weight: 205.2

Names & synonyms

4-(Trifluoromethyl)thiobenzamide4-(Trifluoromethyl)benzenecarbothioamideRefChem:517190673-951-872505-21-64-(trifluoromethyl)benzothioamide4-(trifluoromethyl)benzene-1-carbothioamide4-trifluoromethylthiobenzamideMFCD00051806Benzenecarbothioamide, 4-(trifluoromethyl)-4-trifluoromethylbenzene-1-carbothioamideamino[4-(trifluoromethyl)phenyl]methane-1-thione

Show more names

BUTTPARK 43\57-98p-TrifuoromethylThioBenzamide4-(Trifluoromethyl)thiobenzami4-TRIFUOROMETHYL THIOBENZAMIDEp-(Trifluoromethyl)thiobenzamide4-(Trifluoromethyl)thiobenzamide98%4-(Tifluoromethyl)thiobenzamide, 98%

M3309554-(trifluoromethyl)thiobenzamineMaybridge1_0063954-trifluoromethylbenzthioamide4-trifluoromethylthiobenzamineSCHEMBL2612824-trifluoromethyl-thiobenzamideSCHEMBL8259382

Database identifiers

CAS: 72505-21-6
PubChem CID: 2734823
DTXSID: DTXSID10993338
EC Number: 673-951-8
Nikkaji: J267.429G

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 136 · 136-137 °C
Boiling point: 246 · 246.0±50.0 °C(Predicted)
Density: 1.372 · 1.372±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 12.04 · 12.04±0.29(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Green
Sensitive: Stench
BRN: 4672885 · 4672885
InChI: InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey: IPRFNMJROWWFBH-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference: 72505 · 72505-21-6(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-(Trifluoromethyl)thiobenzamide(72505-21-6)
UNSPSC Code: 12352200 · 12352200

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (37.5%)

Safety data

ridadr: 2811
hs_code: 29309090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi,T
hazard_note: Irritant/Stench
safety_code: 36/37/39-26-22-36
hazard_class: 6.1
Storage Class: 13 - Non Combustible Solids
packing_group: III
Hazard statements: H302-H315-H319-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a