4-Methoxyphenyl isothiocyanate
Properties
- Molecular formula
- C8H7NOS
- Molar mass
- 165.21 g/mol
- Exact mass
- 165.0248 Da
- Melting point
- 18 °C
- Boiling point
- 280.5 °C
- logP
- 2.43Crippen estimate
- Polar surface area
- 21.6 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed12.5% of notifiers
- H312 Harmful in contact with skin10.4% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H317 May cause an allergic skin reaction85.4% of notifiers
- H332 Harmful if inhaled10.4% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled87.5% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501
Identifiers
CAS number
2284-20-0SMILES
COc1ccc(N=C=S)cc1InChIKey
VRPQCVLBOZOYCG-UHFFFAOYSA-NInChI
InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
10 names
- Benzene, 1-isothiocyanato-4-methoxy-
- Isothiocyanic acid, p-methoxyphenyl ester
- 1-Isothiocyanato-4-methoxybenzene
- p-Anisyl isothiocyanate
- 4-Anisyl isothiocyanate
- p-Methoxyphenyl isothiocyanate
- 4-(Isothiocyanato)anisole
- NSC 77713
- 4-Isothiocyanato-1-methoxybenzene
- 1-Methoxy-4-isothiocyanatobenzene
Work with 4-Methoxyphenyl 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3,5-Dimethoxyphenyl isothiocyanate104968-58-366 % similar
Bitoscanate4044-65-963 % similar
4-Methoxyphenyl isocyanate5416-93-360 % similar
4-Isothiocyanato-1,2-dimethoxybenzene33904-04-059 % similar
1-Ethoxy-4-isothiocyanatobenzene3460-49-959 % similar
1-Isothiocyanato-4-phenoxybenzene3529-87-158 % similar
2,4-Dimethoxyphenyl isothiocyanate33904-03-956 % similar
2,5-Dimethoxyphenyl isothiocyanate40532-06-756 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
4-(Methylthio)phenyl isocyanate1632-84-4
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
1-Isothiocyanato-3-methoxybenzene3125-64-2
2-Methoxyphenyl isothiocyanate3288-04-8
(1,3-Benzothiazol-2-yl)methanol37859-42-0