Propylidenephthalide

C11H10O2CAS 17369-59-4174.20 g/mol

Open in Covalent MOL file
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AlkeneEsterLactone

Properties

Molecular formula
C11H10O2
Molar mass
174.20 g/mol
Exact mass
174.0681 Da
Density
1.127–1.132 g/mL
Melting point
5 °C
Boiling point
170 °C (at 12 Torr)
Flash point
93.3 °C
Water solubility
< 100 mg/L (17.8 °C)
logP
2.61Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,646 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
17369-59-4
SMILES
CCC=C1OC(=O)c2ccccc21
InChIKey
NGSZDVVHIGAMOJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3

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Names and synonyms

5 names
  • 1(3H)-Isobenzofuranone, 3-propylidene-
  • Phthalide, 3-propylidene-
  • 3-Propylidene-1(3H)-isobenzofuranone
  • 3-Propylidenephthalide
  • Celeriax

Work with Propylidenephthalide

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

Butylidenephthalide551-08-671 % similar Benzylidenephthalide575-61-156 % similar Phthalic anhydride85-44-953 % similar 3-(p-Chlorobenzylidene)phthalide20526-97-049 % similar Diethyl phthalate84-66-249 % similar Dipropyl phthalate131-16-846 % similar Dimethyl phthalate131-11-344 % similar Dibutyl phthalate84-74-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethyl-4H-chromen-4-one14736-30-2 5-Phenyl-2,4-pentadienoic acid1552-94-9 1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-one196597-78-1 Ethyl phenylpropiolate2216-94-6 Vinyl trans-cinnamate3098-92-8 6-Methoxy-2-naphthol5111-66-0 1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane63106-93-4 4-Methoxy-1-naphthol84-85-5

Elsewhere

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