CAS 82104-74-3 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile (HCID 821218)

Substructure search Find similar structures

Basic information

CAS: 82104-74-3
Standard SMILES: N#Cc1ccc2c(c1)COC2=O
InChIKey: XEEGWTLAFIZLSF-UHFFFAOYSA-N
Molecular formula: C9H5NO2
Average molar mass: 159.14 g/mol
Monoisotopic mass: 159.0320284

Names & identifiers

Preferred name: 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile
IUPAC: 1-oxo-3H-2-benzofuran-5-carbonitrile
English name: 5-Cyanophthalide
Molecular formula: C9H5NO2
Molecular weight: 159.14

Names & synonyms

5-Cyanophthalide1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrileEINECS 279-900-2EC 279-900-2RefChem:414434279-900-282104-74-31-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile1-oxo-3H-2-benzofuran-5-carbonitrile5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrileMFCD01072882

Show more names

5-CyanophthaLAR-011/40257485-Cyano pthalide5-Cyanophthaleine5-Phthalidenitrile5-Cyanophthalide,98%5-Cyanophthalide >Citalopram Impurity 41

5-Cyanophthalide, 97%AKOS015836116AC-5340EN300-3966465-cyano phthalideAR-011/40257489Citalopram Impurity 295-Cyanophthalid

Database identifiers

CAS: 82104-74-3
PubChem CID: 821218
DTXSID: DTXSID40868641
UNII: B8XZJ4L2MB

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 252

Physicochemical properties

Melting point: 201 · 201-205 °C(lit.)
Boiling point: 407.5 · 407.5±45.0 °C(Predicted)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
vapor pressure: 0.012 Pa · 0.012Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone (Slightly), Chloroform (Slightly), Methanol (Slightly)
form: Crystalline Powder
color: White to light yellow
InChI: InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChIKey: XEEGWTLAFIZLSF-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(C#N)C=C2)CO1
LogP: 0.136 at · 0.136 at 30℃ and pH5.03
Dissociation constant: 0 · 0-0 at 30℃
CAS DataBase Reference: 82104 · 82104-74-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.7% (2 of 43) of reports.

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.