1,4-dihydro-3H-2-benzopyran-3-one (HCID 78092)

Names & identifiers

Preferred name: 1,4-dihydro-3H-2-benzopyran-3-one
IUPAC: 1,4-dihydroisochromen-3-one
English name: 3-Isochromanone
Molecular formula: C9H8O2
Molecular weight: 148.16

Names & synonyms

3-Isochromanone4385-35-71,4-Dihydro-3H-2-benzopyran-3-oneEINECS 224-493-9DTXSID00195960NSC 160530RefChem:416782DTXCID40118451224-493-9isochroman-3-one1,4-dihydroisochromen-3-one3H-2-Benzopyran-3-one, 1,4-dihydro-

Show more names

3- Isochromone3-lsochroManone3-ketoneofdiffer3-HarMoniaketone3-Isochromanone>3-Isochromanone 98%3-ISOCHROMANONE 99+%3-IsochroManone(8CI)

3,4-dihydro-1H-2-benzopyran-3-oneMFCD000430051H-2-Benzopyran-3(4H)-onebmse0005394J87XDF6HESCHEMBL724064SBB0685991,4-Dihydro-3H-isochromen-3-one #

Database identifiers

CAS: 4385-35-7
PubChem CID: 78092
DTXSID: DTXSID00195960
ChEMBL: CHEMBL447815
UNII: 4J87XDF6HE
EC Number: 224-493-9
Nikkaji: J13.284E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Experimental & physicochemical properties

LogP1.02

Physicochemical properties

Melting point: 80 · 80-82 °C (lit.)
Boiling point: 130 °C · 130 °C / 1mmHg
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Heated, Sonicated), Methanol (Slightly)
form: Solid
color: White to Pale Beige
BRN: 123692 · 123692
InChI: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChIKey: ILHLUZUMRJQEAH-UHFFFAOYSA-N
SMILES: C1(=O)OCC2=CC=CC=C2C1
CAS DataBase Reference: 4385 · 4385-35-7(CAS DataBase Reference)
FDA UNII: 4 J87XDF6HE · 4J87XDF6HE
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2932990090 · 2932990090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (67.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 85 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (67.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2932990090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Isochromanone may be used as starting reagent in the synthesis of of BDPBI (7-bromo-1,4-dihydro-2-phenyl-4,4-bis(4-pyridinylmethyl)2H-isoquinolin-3-one dihydrochloride).

General Description3-Isochromanone has been reported to be isolated from the fungus Nigrospora sp. PSU-F12. An improved Knoevenagel condensation of 3-isochromanone with aromatic aldehydes has been achieved by microwave irradiation on solid supports in the presence of various catalysts. Synthesis of 3-isochromanone via Beayer-Villiger rearrangement has been reported.