4-(Methylthio)benzaldehyde
Properties
- Molecular formula
- C8H8OS
- Molar mass
- 152.21 g/mol
- Exact mass
- 152.0296 Da
- Boiling point
- 273 °C
- logP
- 2.22Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H301 Toxic if swallowed33.3% of notifiers
- H302 Harmful if swallowed66.7% of notifiers
- H311 Toxic in contact with skin16.7% of notifiers
- H315 Causes skin irritation33.3% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H331 Toxic if inhaled16.7% of notifiers
- H335 May cause respiratory irritation33.3% of notifiers
Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
3446-89-7SMILES
CSc1ccc(C=O)cc1InChIKey
QRVYABWJVXXOTN-UHFFFAOYSA-NInChI
InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- Benzaldehyde, 4-(methylthio)-
- Benzaldehyde, p-(methylthio)-
- p-(Methylthio)benzaldehyde
- 4-(Methylmercapto)benzaldehyde
- Methyl 4-formylphenyl thioether
- 4-Methylsulfanylbenzaldehyde
- 4-Methanethiobenzaldehyde
- 4-Methanesulfanylbenzaldehyde
- 4-Formylthioanisole
Work with 4-(Methylthio)benzaldehyde
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde221018-02-688 % similar
3-(4-Methylthiophenyl)benzaldehyde728918-93-259 % similar
1,4-Benzenedicarboxaldehyde623-27-857 % similar
4-(Phenylthio)benzaldehyde1208-88-454 % similar
4-Methylbenzaldehyde104-87-050 % similar
4-[(Trifluoromethyl)sulfanyl]benzaldehyde4021-50-550 % similar
[1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-850 % similar
2-(Methylthio)-5-pyrimidinecarbaldehyde90905-31-047 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.