3-Isochromanone

C₉H₈O₂CAS 4385-35-7148.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₈O₂
Molar mass: 148.16 g/mol
Exact mass: 148.0524 Da
Melting point: 82–83 °C
Boiling point: 130 °C (at 1 Torr)
logP: 1.29Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation67.1% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation65.9% of notifiers

Aggregated from 85 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4385-35-7

SMILES

O=C1Cc2ccccc2CO1

InChIKey

ILHLUZUMRJQEAH-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

Weigh it out

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

Names and synonyms

10 names

3H-2-Benzopyran-3-one, 1,4-dihydro-
Acetic acid, (α-hydroxy-o-tolyl)-, δ-lactone
1,4-Dihydro-3H-2-benzopyran-3-one
1H-2-Benzopyran-3(4H)-one
Benzeneacetic acid, 2-(hydroxymethyl)-, δ-lactone
2-Hydroxymethylphenylacetic acid lactone
3,6-Dihydro-4,5-benzo-2-pyrone
NSC 160530
1,4-Dihydroisochromen-3-one
3,4-Dihydro-1H-2-benzopyran-3-one

Work with 3-Isochromanone

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

Benzyl phenylacetate102-16-957 % similar 2(3H)-Benzofuranone553-86-655 % similar Phthalide87-41-253 % similar Homophthalic anhydride703-59-353 % similar o-Tolylacetic acid ethyl ester40291-39-251 % similar 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-450 % similar Ethyl 1-naphthylacetate2122-70-550 % similar Ethyl 2-fluorophenylacetate584-74-750 % similar

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

Same formula

4-Vinylbenzoic acid1075-49-6 Dihydrocoumarin119-84-6 5-Methoxybenzofuran13391-28-1 Cinnamic acid140-10-3 3,4-Dihydro-1H-2-benzopyran-4-one20924-56-5 4-Acetylbenzaldehyde3457-45-2 5-Hydroxy-1-indanone3470-49-3 4-Hydroxyindan-1-one40731-98-4

Elsewhere

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