CAS 883-93-2 2-Phenylbenzothiazole (HCID 13439)

Names & identifiers

Preferred name: 2-Phenylbenzothiazole
IUPAC: 2-phenyl-1,3-benzothiazole
English name: 2-Phenylbenzothiazole
Molecular formula: C13H9NS
Molecular weight: 211.28

Names & synonyms

2-Phenylbenzothiazole883-93-2BENZOTHIAZOLE, 2-PHENYL-NSC-2034FO573G4BGTDTXSID80236946NSC-1854RefChem:4781392-PBTDTXCID10159437212-935-32-Phenylbenzo[d]thiazole

Show more names

TIMTEC-BB SBB0080762-Phenylbenzthiazole2-phenyl-benzothiazol2-Phenylbenzothiazole>Benzothiazole, 2-phenyl-2-Phenylbenzothiazole,97%2-PHENYLBENZOTHIAZOLE FOR SYNTHESIS2-PHENYLBENZOTHIAZOLE SUBLIMED &

2-Phenyl-1,3-benzothiazoleMFCD00005777NSC 2034WLN: T56 BN DSJ CR2-Phenyl-1,3-benzothiazole #NSC2034HMS1424I05AC1645

Database identifiers

CAS: 883-93-2
PubChem CID: 13439
DTXSID: DTXSID80236946
ChEMBL: CHEMBL2272273
UNII: FO573G4BGT
EC Number: 212-935-3
Nikkaji: J25.695A

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 213

Experimental & physicochemical properties

Vapor Pressure0.00000484 [mmHg]

Physical DescriptionGrey solid; [Acros Organics MSDS]

Physicochemical properties

Melting point: 111 · 111-113 °C (lit.)
Boiling point: 371 °C · 371 °C
Density: 1.1424 · 1.1424 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
Flash point: 371 °C · 371°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Acetonitrile (Slightly), DMSO (Slightly)
pka: 0.8 · 0.80±0.10(Predicted)
form: Solid
color: White to Off-White
Water Solubility: INSOLUBLE
BRN: 141340 · 141340
InChI: 1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKey: XBHOUXSGHYZCNH-UHFFFAOYSA-N
SMILES: c1ccc(cc1)-c2nc3ccccc3s2
CAS DataBase Reference: 883 · 883-93-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 573 G4BGT · FO573G4BGT
NIST Chemistry Reference: 2 · Benzothiazole, 2-phenyl-(883-93-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25-26
WGK Germany: 3 · 3
RTECS: 5990000 · DL5990000
HS Code: 29342080 · 29342080
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzothiazole, 2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,800 mg/kg; [RTECS] May cause irritation; [Acros Organics MSDS] See Benzothiazole.

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Regulatory information

Regulatory InformationBenzothiazole, 2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk: 3
rtecs: DL5990000
hs_code: 29342080
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-26
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses2-Phenylbenzothiazole is an organic compound that was detected in water and sediment from sedimentation ponds as a contaminant.

Preparation methods

Preparation2-Phenylbenzothiazole's preparation method is as follows:1) from orrho-Aminothiophenol and Benzoyl chloride. 2) from Benzylaniline plus Sulfur.