4-Benzyloxyphenyl isothiocyanate

C₁₄H₁₁NOSCAS 139768-71-1241.31 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₄H₁₁NOS
Molar mass: 241.31 g/mol
Exact mass: 241.0561 Da
logP: 4.00Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, 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, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

139768-71-1

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S

InChIKey

OQXRBXAFSXVCCO-UHFFFAOYSA-N

InChI

InChI=1S/C14H11NOS/c17-11-15-13-6-8-14(9-7-13)16-10-12-4-2-1-3-5-12/h1-9H,10H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Benzyloxyphenyl isothiocyanate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(Benzyloxy)phenyl isocyanate50528-73-967 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-162 % similar Hydroquinone dibenzyl ether621-91-060 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-958 % similar Phenyl isothiocyanate103-72-055 % similar Benzyl phenyl ether946-80-555 % similar 4-Benzyloxyaniline6373-46-251 % similar 4-Benzyloxybenzonitrile52805-36-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Benzyloxyphenyl isothiocyanate206559-36-6 3-Isothiocyanato-4-methoxy-1,1'-biphenyl206761-68-4 2-Acetylphenothiazine6631-94-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook