3-Ketocarbofuran phenol

HCID 87303

Notes Reactions

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Basic information

CAS: 17781-16-7
Standard SMILES: CC1(C)Oc2c(O)cccc2C1=O
InChIKey: XLZCZWCXCBPEJR-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: 3-Ketocarbofuran phenol
IUPAC: 7-hydroxy-2,2-dimethyl-1-benzofuran-3-one
English name: 3-Ketocarbofuranphenol
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

3-Ketocarbofuran phenol7-Hydroxy-2,2-dimethyl-benzofuran-3-oneRefChem:502903621-939-817781-16-7Carbofuranphenol-3-keto3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-7-Hydroxy-2,2-dimethylbenzofuran-3-one7-hydroxy-2,2-dimethyl-1-benzofuran-3-one7-Hydroxy-2,2-dimethyl-1-benzofuran-3(2H)-oneCARBOFURANPHENOL-3-KETO,50MG,NEAT3-KETOCARBOFURANPHENOL

Show more names

Paracetamol Impurity 34CARBOFURANPHENOL-3-KETO, 50MG, NEAT2,2-Dimethyl-7-hydroxybenzofuran-3(2H)-one7-Hydroxy-2,2-dimethylbenzofuran-3(2H)-one7-HYDROXY-2,2-DIMETHYL-3(2H)-BENZOFURANONE)Carbofuran phenol-3-ketone@100 μg/mL in MeOHCarbofuranphenol-3-keto, 10 μg /μL in acetonitrile

7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-3-oneCarbofuran 3-keto 7-phenolSCHEMBL5080247DTXSID1041556MFCD00155426AKOS006272446MSK000288-100ANS00126656

Database identifiers

CAS: 17781-16-7
PubChem CID: 87303
DTXSID: DTXSID1041556
EC Number: 621-939-8
Nikkaji: J10.192C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 234

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

LogP1.87

Physicochemical properties

Boiling point: 314.5 · 314.5±42.0 °C(Predicted)
Density: 1.246 · 1.246±0.06 g/cm3(Predicted)
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 8.44 · 8.44±0.40(Predicted)
color: White to Off-White
NIST Chemistry Reference: 3 · 3(2H)-benzofuranone, 7-hydroxy-2,2-dimethyl-(17781-16-7)
EPA Substance Registry System: 7 · 7-Hydroxy-2,2-dimethylbenzofuran-3-one (17781-16-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi,N
Risk Statements: 36 · 36/37/38-51/53
Safety Statements: 26 · 26-36/37-61
RIDADR: 2757 · 2757
HazardClass: 6.1 · 6.1(b)
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 70 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: 2757
risk_code: 36/37/38-51/53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N
safety_code: 26-36/37-61
hazard_class: 6.1(b)
packing_group: III
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesCarbofuranphenol-3-keto can be used in biological study of comparison of free and bound aroma compounds in peel and seed kernel of Rosa roxburghii Tratt.