4,5-Diphenyl-4-oxazoline-2-thione

HCID 853676

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Basic information

CAS: 6670-13-9
Standard SMILES: S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N
Molecular formula: C15H11NOS
Average molar mass: 253.32 g/mol
Monoisotopic mass: 253.05613497

Overview

4,5-diphenyl-1,3-oxazole-2-thiol is a member of 1,3-oxazoles.

Names & identifiers

Preferred name: 4,5-Diphenyl-4-oxazoline-2-thione
IUPAC: 4,5-diphenyl-3H-1,3-oxazole-2-thione
English name: 4,5-Diphenyl-2-mercaptooxazole
Molecular formula: C15H11NOS
Molecular weight: 253.32

Names & synonyms

6670-13-94,5-Diphenyl-4-oxazoline-2-thioneEINECS 229-707-4DTXSID90216850RefChem:507872DTXCID20139341229-707-44,5-Diphenyloxazole-2(3H)-thione4,5-diphenyl-1,3-oxazole-2-thiol4,5-Diphenyl-2-mercaptooxazole4,5-Diphenyl-2-oxazolethiol4,5-Diphenyl-1,3-oxazole-2(3H)-thione

Show more names

TIMTEC-BB SBB007600LABOTEST-BB LT001545724,5-DIPHENYL-OXAZOL-2-THIOL4,5-diphenylazole-2(3H)thione2 MERCAPTO-4,5-DIPHENYLOXAZOLE4,5-Diphenyl-2-oxazolethiol>4,5-Diphenyl-2-mercaptooxazole4,5-Diphenyl-2-oxazolethiol 98%

4,5-diphenyl-2,3-dihydro-1,3-oxazole-2-thione4,5-diphenyl-3H-1,3-oxazole-2-thione4,5-diphenyloxazole-2-thioldiphenyl-1,3-oxazole-2-thiolMFCD001736602-mercapto-4,5-diphenyl-oxazole4,5-Diphenyl-2-oxazolethiol, 98%CCG-46801

Database identifiers

CAS: 6670-13-9
PubChem CID: 853676
DTXSID: DTXSID90216850
ChEBI: CHEBI:228551
EC Number: 229-707-4
Nikkaji: J126.329C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 352

Physicochemical properties

Melting point: 254 · 254-257 °C(lit.)
Boiling point: 390.6 · 390.6±52.0 °C(Predicted)
Density: 1.1949 · 1.1949 (rough estimate)
refractive index: 1.75 · 1.7500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 8.15 · 8.15±0.60(Predicted)
color: White to Light yellow
Sensitive: Air Sensitive
InChI: 1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N
SMILES: Sc1nc(-c2ccccc2)c(o1)-c3ccccc3
CAS DataBase Reference: 6670 · 6670-13-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335-H302-H312-H332
Precautionary statements: 280 a-P304+P340-P305+P351+P338-P405-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 · P280a-P304+P340-P305+P351+P338-P405-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (91.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 2934999090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335-H302-H312-H332
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280a-P304+P340-P305+P351+P338-P405-P501a-P280-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501