4-(Methylthio)aniline - CAS 104-96-1

Catalog:	BB001524
Product Name:	4-(Methylthio)aniline
CAS:	104-96-1
Synonyms:	4-methylsulfanylaniline

Technical Data

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Computed Properties

IUPAC Name:	4-methylsulfanylaniline
Description:	4-(Methylthio)aniline (CAS# 104-96-1) is a useful research chemical.
Molecular Weight:	139.22
Molecular Formula:	C7H9NS
Canonical SMILES:	CSC1=CC=C(C=C1)N
InChI:	InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChI Key:	YKFROQCFVXOUPW-UHFFFAOYSA-N
Boiling Point:	272-273 °C
Melting Point:	156-158 °C
Purity:	95 %
Density:	1.119 g/cm³
Appearance:	Brown - pale-yellow liquid. with a stench.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007889
LogP:	2.57190

Publication Number	Title	Priority Date
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Sulfur Compounds

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[42729-26-0]
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GHS Hazard Statement:	H302 (13.64%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	77
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	139.04557046
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	139.04557046
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8