2-(Methylthio)benzaldehyde

HCID 286443

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Basic information

CAS: 7022-45-9
Standard SMILES: CSc1ccccc1C=O
InChIKey: XIOBUABQJIVPCQ-UHFFFAOYSA-N
Molecular formula: C8H8OS
Average molar mass: 152.22 g/mol
Monoisotopic mass: 152.02958588

Names & identifiers

Preferred name: 2-(Methylthio)benzaldehyde
IUPAC: 2-methylsulfanylbenzaldehyde
English name: 2-(METHYLTHIO) BENZALDEHYDE
Molecular formula: C8H8OS
Molecular weight: 152.21

Names & synonyms

2-(Methylthio)benzaldehyde7022-45-9DTXSID70301596RefChem:1061903DTXCID102527302-methylsulfanylbenzaldehyde2-(methylthio) Benzaldehyde2-(methylsulfanyl)benzaldehydeMFCD00196822benzaldehyde, 2-(methylthio)-71750-42-0NSC144623

Show more names

Methyl mercapto benzaldehyde2-(Methylthio)benzaldehyde>2-(Methylthio)benzaldehyde 90%2-(Methylmercapto)-benzaldehyde7022-45-9 2-(METHYLTHIO) BENZALDEHYDE

2-(methylthio) Benzao-(Methylthio)benzaldehyde2-(methylthio)-benzaldehyde2-methylmercapto-benzaldehyde2-methylsulfanyl-benzaldehyde2-(Methylthio)benzaldehyde&gtSCHEMBL173014SCHEMBL514437

Database identifiers

CAS: 7022-45-9、71750-42-0
PubChem CID: 286443
DTXSID: DTXSID70301596
EC Number: 275-974-5
Nikkaji: J1.332.180I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 114

Physicochemical properties

Boiling point: 141 · 141-143 °C13 mm Hg(lit.)
Density: 1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.633(lit.)
Flash point: 230 °F · 230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: clear liquid
color: Light orange to Yellow to Green
InChI: InChI=1S/C8H8OS/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKey: XIOBUABQJIVPCQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=CC=C1SC
CAS DataBase Reference: 7022 · 7022-45-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: Eyeshields, Gloves
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
HS Code: 2930909899 · 2930909899
Storage Class: 10 · 10 - Combustible liquids