3,5-Dimethoxyphenyl isothiocyanate
Properties
- Molecular formula
- C9H9NO2S
- Molar mass
- 195.24 g/mol
- Exact mass
- 195.0354 Da
- logP
- 2.44Crippen estimate
- Polar surface area
- 30.8 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 3
Hazards
Danger
- H301 Toxic if swallowed25% of notifiers
- H302 Harmful if swallowed75% of notifiers
- H311 Toxic in contact with skin25% of notifiers
- H312 Harmful in contact with skin62.5% of notifiers
- H314 Causes severe skin burns and eye damage75% of notifiers
- H317 May cause an allergic skin reaction12.5% of notifiers
- H331 Toxic if inhaled25% of notifiers
- H332 Harmful if inhaled62.5% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled12.5% of notifiers
- H335 May cause respiratory irritation12.5% of notifiers
Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, P501
Identifiers
CAS number
104968-58-3SMILES
COC1=CC(=CC(=C1)N=C=S)OCInChIKey
FKUHOOASBHTEQY-UHFFFAOYSA-NInChI
InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 3,5-Dimethoxyphenyl isothiocyanate
Similar compounds
1-Isothiocyanato-3-methoxybenzene3125-64-268 % similar
4-Methoxyphenyl isothiocyanate2284-20-066 % similar
3,4,5-Trimethoxyphenyl isothiocyanate35967-24-961 % similar
3,5-Dimethylphenyl isothiocyanate40046-30-850 % similar
1,3,5-Trimethoxybenzene621-23-850 % similar
3,5-Dichlorophenyl isothiocyanate6590-93-845 % similar
Bitoscanate4044-65-944 % similar
2-Methoxyphenyl isothiocyanate3288-04-843 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.