4-Methoxycarbonylphenyl isothiocyanate
Properties
- Molecular formula
- C9H7NO2S
- Molar mass
- 193.22 g/mol
- Exact mass
- 193.0197 Da
- logP
- 2.21Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed87.5% of notifiers
- H312 Harmful in contact with skin87.5% of notifiers
- H314 Causes severe skin burns and eye damage75% of notifiers
- H315 Causes skin irritation12.5% of notifiers
- H317 May cause an allergic skin reaction12.5% of notifiers
- H319 Causes serious eye irritation12.5% of notifiers
- H331 Toxic if inhaled75% of notifiers
- H332 Harmful 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
P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
3662-78-0SMILES
COC(=O)C1=CC=C(C=C1)N=C=SInChIKey
WIZODHILGBTPPA-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 4-Methoxycarbonylphenyl isothiocyanate
Similar compounds
Ethyl 4-isothiocyanatobenzoate1205-06-766 % similar
Dimethyl terephthalate120-61-660 % similar
1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-958 % similar
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-555 % similar
4-Isothiocyanatobenzoic acid2131-62-654 % similar
Methyl 4-biphenylcarboxylate720-75-253 % similar
Methyl p-toluate99-75-251 % similar
Methyl 4-chlorobenzoate1126-46-150 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.