4-Isothiocyanato-1,2-dimethylbenzene
Properties
- Molecular formula
- C9H9NS
- Molar mass
- 163.24 g/mol
- Exact mass
- 163.0456 Da
- Boiling point
- 263–264 °C
- logP
- 3.04Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed50% of notifiers
- H312 Harmful in contact with skin50% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled50% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
19241-17-9SMILES
Cc1ccc(N=C=S)cc1CInChIKey
JFSHJWKBNJMGOK-UHFFFAOYSA-NInChI
InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Benzene, 4-isothiocyanato-1,2-dimethyl-
- Isothiocyanic acid, 3,4-xylyl ester
- 3,4-Dimethylphenyl isothiocyanate
Work with 4-Isothiocyanato-1,2-dimethylbenzene
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
3-Chloro-4-methylphenyl isothiocyanate19241-37-368 % similar
Bitoscanate4044-65-956 % similar
p-Tolyl isothiocyanate622-59-355 % similar
m-Tolylisothiocyanate621-30-753 % similar
3,4-Difluorophenyl isothiocyanate113028-75-450 % similar
4-Iodophenylisothiocyanate2059-76-950 % similar
4-Isothiocyanato-1,2-dimethoxybenzene33904-04-050 % similar
3,5-Dimethylphenyl isothiocyanate40046-30-850 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
2,3-Dimethylphenyl isothiocyanate1539-20-4
4-Ethylphenyl isothiocyanate18856-63-8
2,5-Dimethylphenyl isothiocyanate19241-15-7
2-Isothiocyanato-1,3-dimethylbenzene19241-16-8
1-Ethyl-2-isothiocyanatobenzene19241-19-1
3-Ethylphenyl isothiocyanate19241-20-4
Phenethyl isothiocyanate2257-09-2
2,6-Dimethylbenzothiazole2941-71-1