2-Ethoxycarbonylphenyl isothiocyanate

C₁₀H₉NO₂SCAS 99960-09-5207.25 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₁₀H₉NO₂S
Molar mass: 207.25 g/mol
Exact mass: 207.0354 Da
logP: 2.60Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

99960-09-5

SMILES

CCOC(=O)C1=CC=CC=C1N=C=S

InChIKey

TYEPWLJHQLYWSR-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(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

1 names

Ethyl 2-isothiocyanatobenzoate

Work with 2-Ethoxycarbonylphenyl 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

Methyl 2-isothiocyanatobenzoate16024-82-168 % similar Diethyl phthalate84-66-261 % similar Ethyl 2-bromobenzoate6091-64-154 % similar Ethyl 2-methylbenzoate87-24-154 % similar Ethyl salicylate118-61-652 % similar Ethyl 2-iodobenzoate1829-28-352 % similar 1-Ethoxy-2-isothiocyanatobenzene23163-84-052 % similar Ethyl o-fluorobenzoate443-26-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-isothiocyanatobenzoate1205-06-7 Naphthalene-2-sulfonamide1576-47-2 1-(Phenylsulfonyl)-1H-pyrrole16851-82-4 Methyl 5-amino-1-benzothiophene-2-carboxylate20699-85-8

Elsewhere

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