3-Acetylphenyl isocyanate

C₉H₇NO₂CAS 23138-64-9161.16 g/mol

Open in Covalent MOL file

Isocyanate Ketone

Properties

Molecular formula: C₉H₇NO₂
Molar mass: 161.16 g/mol
Exact mass: 161.0477 Da
logP: 1.86Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

23138-64-9

SMILES

CC(=O)C1=CC(=CC=C1)N=C=O

InChIKey

JASTZOAHAWBRLM-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names

1-(3-Isocyanatophenyl)ethan-1-one

Work with 3-Acetylphenyl isocyanate

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-Acetylphenylisothiocyanate3125-71-171 % similar 4-Acetylphenyl isocyanate49647-20-367 % similar Methyl 3-isocyanatobenzoate41221-47-061 % similar 1,3-Diacetylbenzene6781-42-660 % similar N-(3-Acetylphenyl)acetamide7463-31-259 % similar 1,3-Diisocyanatobenzene123-61-557 % similar Ethyl 3-isocyanatobenzoate67531-68-456 % similar 3-Bromoacetophenone2142-63-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Phenyl-5(4H)-isoxazolone1076-59-1 8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Azlactone1199-01-5 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7

Elsewhere

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