4-(Methylthio)aniline - CAS 104-96-1
Catalog: |
BB001524 |
Product Name: |
4-(Methylthio)aniline |
CAS: |
104-96-1 |
Synonyms: |
4-methylsulfanylaniline |
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 |
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 |
Publication Number | Title | Priority Date |
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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 |
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