3-Isothiocyanato-4-methoxy-1,1'-biphenyl

C₁₄H₁₁NOSCAS 206761-68-4241.31 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: 4.10Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

206761-68-4

SMILES

COC1=C(C=C(C=C1)C2=CC=CC=C2)N=C=S

InChIKey

TZRMLJYZKZTEFW-UHFFFAOYSA-N

InChI

InChI=1S/C14H11NOS/c1-16-14-8-7-12(9-13(14)15-10-17)11-5-3-2-4-6-11/h2-9H,1H3

Weigh it out

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

Names and synonyms

1 names

(2-Methoxy-5-phenyl)phenyl isothiocyanate

Work with 3-Isothiocyanato-4-methoxy-1,1'-biphenyl

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

2-Methoxyphenyl isothiocyanate3288-04-864 % similar 2,5-Dimethoxyphenyl isothiocyanate40532-06-763 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-262 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-260 % similar 4-Methoxy[1,1′-biphenyl]-3-amine39811-17-151 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-951 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-050 % similar 2-Biphenyl isothiocyanate19394-61-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Benzyloxyphenyl isothiocyanate139768-71-1 3-Benzyloxyphenyl isothiocyanate206559-36-6 2-Acetylphenothiazine6631-94-3

Elsewhere

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