2-(Isopropylthio)aniline - CAS 6397-33-7

Catalog:	BB032337
Product Name:	2-(Isopropylthio)aniline
CAS:	6397-33-7
Synonyms:	2-(propan-2-ylthio)aniline; 2-propan-2-ylsulfanylaniline

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-propan-2-ylsulfanylaniline
Description:	2-(Isopropylthio)aniline (CAS# 6397-33-7) is a useful research chemical.
Molecular Weight:	167.27
Molecular Formula:	C9H13NS
Canonical SMILES:	CC(C)SC1=CC=CC=C1N
InChI:	InChI=1S/C9H13NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChI Key:	BZPPEJDGWPFYAL-UHFFFAOYSA-N
Boiling Point:	261.275 °C at 760 mmHg
Density:	1.063 g/cm³
LogP:	3.35050

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Related Functional Groups

Amines and Anilines

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.07687059
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	167.07687059
Rotatable Bond Count:	2
Topological Polar Surface Area:	51.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6