1-Isothiocyanato-3-methoxybenzene

C₈H₇NOSCAS 3125-64-2165.21 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₈H₇NOS
Molar mass: 165.21 g/mol
Exact mass: 165.0248 Da
Density: 1.145 g/mL (at 30 °C)
Boiling point: 105–106 °C (at 0.45 Torr)
logP: 2.43Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed89.4% of notifiers
H302 Harmful if swallowed10.6% of notifiers
H312 Harmful in contact with skin10.6% of notifiers
H314 Causes severe skin burns and eye damage12.8% of notifiers
H317 May cause an allergic skin reaction85.1% of notifiers
H332 Harmful if inhaled10.6% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

3125-64-2

SMILES

COc1cccc(N=C=S)c1

InChIKey

WHBYCPUKGYEYFU-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-isothiocyanato-3-methoxy-
Isothiocyanic acid, m-methoxyphenyl ester
m-Methoxyphenyl isothiocyanate
3-Methoxyphenyl isothiocyanate
m-Anisyl isothiocyanate
3-Anisyl isothiocyanate

Work with 1-Isothiocyanato-3-methoxybenzene

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

3,5-Dimethoxyphenyl isothiocyanate104968-58-368 % similar 3-Methoxyphenyl isocyanate18908-07-167 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-057 % similar 3-Benzyloxyphenyl isothiocyanate206559-36-656 % similar m-Tolylisothiocyanate621-30-756 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-954 % similar 2,5-Dimethoxyphenyl isothiocyanate40532-06-754 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-4 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 2-Methoxyphenyl isothiocyanate3288-04-8 (1,3-Benzothiazol-2-yl)methanol37859-42-0

Elsewhere

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