2-(Benzylthio)aniline

HCID 80616CAS 6325-92-4

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccccc1SCc1ccccc1
InChIKey: YOLYJTSQMGIQOP-UHFFFAOYSA-N
Molecular formula: C13H13NS
Average molar mass: 215.32 g/mol
Monoisotopic mass: 215.07687042

Names & identifiers

Preferred name: 2-(Benzylthio)aniline
IUPAC: 2-benzylsulfanylaniline
English name: 2-(benzylthio)aniline
Molecular formula: C13H13NS
Molecular weight: 215.31

Names & synonyms

2-(Benzylthio)anilineNSC 31147EINECS 228-690-0RefChem:459825228-690-06325-92-42-(benzylsulfanyl)aniline2-benzylsulfanylaniline2-Aminophenyl benzyl thioetherMFCD00025188NSC-31147;NSC31147;2-Benzylthioanilineo-benzylthioaniline

Show more names

2-[(Phenylmethyl)thio]benzenamineBenzenamine, 2-[(phenylmethyl)thio]-

NSC31147MLS000771748SCHEMBL3896275CHEMBL1379774SCHEMBL18230395DTXSID70979294HMS1720N11HMS2668A12

Database identifiers

CAS: 6325-92-4
PubChem CID: 80616
DTXSID: DTXSID70979294
ChEMBL: CHEMBL1379774
EC Number: 228-690-0
Nikkaji: J206.923G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 177

Experimental & physicochemical properties

Solubility4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 221 · 221-223 °C
Boiling point: 160 · 160-165 °C(Press: 0.5 Torr)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
pka: 3.41 · 3.41±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P