CAS 553-86-6 2(3H)-Benzofuranone (HCID 68382)

Overview

structure in first source

Names & identifiers

Preferred name: 2(3H)-Benzofuranone
IUPAC: 3H-1-benzofuran-2-one
English name: 2-Coumaranone
Molecular formula: C8H6O2
Molecular weight: 134.13

Names & synonyms

553-86-62(3H)-Benzofuranone(3H)-Benzofuran-2-oneDTXSID70203829RefChem:792072DTXCID50126320209-052-02-CoumaranoneBenzofuran-2(3H)-oneBenzofuranone3H-benzofuran-2-oneIsophthalide

Show more names

2-Coumaronone2-CumaranonISOCOUMARANONE2-Oxobenzofuran2H-BENZOFURANONE

1-Benzofuran-2(3H)-oneBenzofuran-2-one3H-1-benzofuran-2-one2,3-dihydro-1-benzofuran-2-oneMFCD00005856NSC-2274142,3-dihydro-2-benzofuranoneAI3-36067

Database identifiers

CAS: 553-86-6
PubChem CID: 68382
DTXSID: DTXSID70203829
ChEMBL: CHEMBL284584
UNII: 4K47Z4Q1E7
EC Number: 209-052-0
Nikkaji: J11.370K

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: 10
Formal charge: 0
Complexity: 153

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 49 · 49-51 °C(lit.)
Boiling point: 248 · 248-250 °C(lit.)
Density: 1 · 1,22 g/cm3
vapor pressure: 0.027 · 0.027-0.24Pa at 10-30℃
refractive index: 1.48 · 1.4800 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 2 O: · H2O: soluble3.8g/L at 30°C
form: Crystalline Powder or Crystals
color: White to yellow-orange
Water Solubility: 2 O: · H2O: soluble 3.8g/L at30°C
BRN: 114689 · 114689
InChI: 1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N
SMILES: O=C1Cc2ccccc2O1
LogP: 1.347 · 1.347
Surface tension: 63.8 mN/m · 63.8mN/m at 1g/L and 20℃
CAS DataBase Reference: 553 · 553-86-6(CAS DataBase Reference)
FDA UNII: 4 K47Z4Q1E7 · 4K47Z4Q1E7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-43-36/38
Safety Statements: 24 · 24/25-36-26-36/37
WGK Germany: 3 · 3
HS Code: 29322090 · 29322090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 28-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2122

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29322090
risk_code: 20/21/22-36/37/38-43-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 24/25-36-26-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H317-H319
REACH Registrations: Inactive
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
Precautionary statements: P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Description2-Coumaranone (also named as Isophthalide, 3H-benzofuran-2-one) belongs to a class of organic compounds named as benzofuranones which exhibits mutagenic and carcinogenic activity. 2-Coumaranone has been used to study the effects of coumarins on 7,12-dimethyibenz(a)anthracene induced neoplasia of the rat mammary gland and as probe for detecting enzymes which hydrolyze 2-hydroxybenzofuran structures.

Uses2-Coumaranone has been used to study the effects of coumarins on 7,12-dimethyibenz(a)anthracene induced neoplasia of the rat mammary gland. It was employed as probe for detecting enzymes which hydrolyze 2-hydroxybenzofuran structures.