Ethyl 4-isothiocyanatobenzoate

C₁₀H₉NO₂SCAS 1205-06-7207.25 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₁₀H₉NO₂S
Molar mass: 207.25 g/mol
Exact mass: 207.0354 Da
Melting point: 98 °C
Boiling point: 123–127 °C (at 0.1 Torr)
logP: 2.60Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
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 damage97.8% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 46 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

1205-06-7

SMILES

CCOC(=O)c1ccc(N=C=S)cc1

InChIKey

MLOJHUCMCKBDLV-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

7 names

Benzoic acid, 4-isothiocyanato-, ethyl ester
Benzoic acid, p-isothiocyanato-, ethyl ester
4-Carbethoxyphenyl isothiocyanate
4-(Ethoxycarbonyl)phenyl isothiocyanate
p-Carbethoxyphenyl isothiocyanate
NSC 294821
4-Isothiocyanatobenzoic acid ethyl ester

Work with Ethyl 4-isothiocyanatobenzoate

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-Methoxycarbonylphenyl isothiocyanate3662-78-066 % similar Diethyl terephthalate636-09-964 % similar Diethyl 4,4'-biphenyldicarboxylate47230-38-658 % similar Ethyl 4-methylbenzoate94-08-655 % similar Ethyl benzoate93-89-054 % similar Ethylparaben120-47-854 % similar 1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-954 % similar Ethyl 4-ethoxybenzoate23676-09-754 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Naphthalene-2-sulfonamide1576-47-2 1-(Phenylsulfonyl)-1H-pyrrole16851-82-4 Methyl 5-amino-1-benzothiophene-2-carboxylate20699-85-8 2-Ethoxycarbonylphenyl isothiocyanate99960-09-5

Elsewhere

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