Benzenemethanethiol, alpha,alpha-diphenyl- (HCID 77281)

Names & identifiers

Preferred name: Benzenemethanethiol, alpha,alpha-diphenyl-
IUPAC: triphenylmethanethiol
English name: Triphenylmethanethiol
Molecular formula: C19H16S
Molecular weight: 276.4

Names & synonyms

TriphenylmethanethiolTriphenylmethyl mercaptan3695-77-0TritylthiolTrityl mercaptanMethanethiol, triphenyl-Triphenylmethylmercaptanalpha,alpha-DiphenylbenzenemethanethiolT7AQN86QSJEINECS 223-020-3HydrotriphenylsulfurNSC 22520

Show more names

TIMTEC-BB SBB007907trityl hydrosulphideTriphenylmethanthioltriphenyl-methanethioTriphenymethyl mercaptan

Benzenemethanethiol, .alpha.,.alpha.-diphenyl-BRN 2113168Benzenemethanethiol, alpha,alpha-diphenyl-AI3-51275NSC-22520DTXSID10631424-06-00-05049 (Beilstein Handbook Reference)RefChem:563476

Database identifiers

CAS: 3695-77-0
PubChem CID: 77281
DTXSID: DTXSID1063142
ChEMBL: CHEMBL402454
UNII: T7AQN86QSJ
EC Number: 223-020-3
Nikkaji: J53.693H

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 104 · 104-106 °C (lit.)
Boiling point: 379.3 °C · 379.3°C (rough estimate)
Density: 1.1716 · 1.1716 (rough estimate)
refractive index: 1.617 · 1.6170 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: Powder
pka: 8.87 · 8.87±0.10(Predicted)
color: Cream to pale yellow
Water Solubility: It is insoluble in water.
BRN: 2113168 · 2113168
InChI: InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
InChIKey: JQZIKLPHXXBMCA-UHFFFAOYSA-N
SMILES: C(S)(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
CAS DataBase Reference: 3695 · 3695-77-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 AQN86QSJ · T7AQN86QSJ
EPA Substance Registry System: Benzenemethanethiol, .alpha.,.alpha.-diphenyl- (3695-77-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20
Safety Statements: 23 · 23
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
RTECS: 5335000 · PB5335000
F: 10 · 10-13
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21135

Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)

Safety data

F: 10-13
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: PB5335000
ridadr: UN 3335
hs_code: 29309090
risk_code: 20
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanethiol, .alpha.,.alpha.-diphenyl-: ACTIVE

Applications · 2 items

DescriptionTriphenylmethanethiol is a kind of thiol, used as a reagent for the introduction of thiol group as well as the mild introduction of the mercapto functionality. It is a useful reagent in the synthesis of 1, 2 cis-1-thioglycoses2. It can also act as a novel rigid agent for capping gold nanoparticles3. It can be used as a precusor for simultaneous formation of Bis (Triphenylmethyl) Sulfide, Bis(Triphenylmethyl) Trisulfide, and Bis(Triphenylmethyl) Peroxide4.

UsesTriphenylmethyl mercaptan, is used as a reagent used for the introduction of thiol group. Triphenylmethanethiol is a reagent used for the mild introduction of the mercapto functionality. It is also used as a pharmaceutical intermediate; Chemical synthesis.