3,4-Dimethoxybenzyl isothiocyanate
Properties
- Molecular formula
- C10H11NO2S
- Molar mass
- 209.26 g/mol
- Exact mass
- 209.0510 Da
- logP
- 2.31Crippen estimate
- Polar surface area
- 30.8 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 4
Hazards
Danger
- H302 Harmful if swallowed50% of notifiers
- H312 Harmful in contact with skin50% of notifiers
- H315 Causes skin irritation50% of notifiers
- H317 May cause an allergic skin reaction50% of notifiers
- H318 Causes serious eye damage50% of notifiers
- H319 Causes serious eye irritation50% 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 irritation50% 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, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
14596-50-0SMILES
COC1=C(C=C(C=C1)CN=C=S)OCInChIKey
MTKPIGBIMQONMN-UHFFFAOYSA-NInChI
InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- 4-(Isothiocyanatomethyl)-1,2-dimethoxybenzene
Work with 3,4-Dimethoxybenzyl isothiocyanate
Similar compounds
3,4-Dimethoxyphenethyl isothiocyanate21714-25-072 % similar
4-Methoxybenzyl isothiocyanate3694-57-363 % similar
4-Isothiocyanato-1,2-dimethoxybenzene33904-04-054 % similar
1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-050 % similar
Veratrylamine5763-61-150 % similar
Veratryl chloride7306-46-950 % similar
Veratrole alcohol93-03-850 % similar
3,4-Dimethoxybenzeneacetonitrile93-17-450 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.