Chromanone

HCID 68110

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Basic information

CAS: 491-37-2
Standard SMILES: O=C1CCOc2ccccc21
InChIKey: MSTDXOZUKAQDRL-UHFFFAOYSA-N
Molecular formula: C9H8O2
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.05242949

Names & identifiers

Preferred name: Chromanone
IUPAC: 2,3-dihydrochromen-4-one
English name: 4-Chromanone
Molecular formula: C9H8O2
Molecular weight: 148.16

Names & synonyms

4-Chromanone491-37-2Chromanone4H-1-Benzopyran-4-one, 2,3-dihydro-2,3-dihydrochromen-4-oneDTXSID3060081RefChem:98630DTXCID1040667CHEBI:38763207-736-3Chroman-4-one2,3-Dihydro-1-benzopyran-4-one

Show more names

4-chormanone4-ChlomanoneCHROMANONE, 4-4-Chromanone,99%4-Chromanone >

2,3-Dihydro-4H-chromen-4-one3,4-dihydro-2H-1-benzopyran-4-oneMFCD000068401341-36-22,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONEIsochromanoneEINECS 207-736-3dihydrochromone

Database identifiers

CAS: 491-37-2
PubChem CID: 68110
DTXSID: DTXSID3060081
ChEMBL: CHEMBL453987
ChEBI: CHEBI:180567
EC Number: 207-736-3
Nikkaji: J11.757I

Properties

Computed structural properties

XLogP: 1.4
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

Physicochemical properties

Melting point: 35 · 35-38 °C(lit.)
Boiling point: 127 · 127-128 °C13 mm Hg(lit.)
Density: 1.1291 · 1.1291
refractive index: 20 · n20/D 1.575(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder, Crystals or Low Melting Mass
color: White to yellow
Water Solubility: Slightly soluble in water.
BRN: 124652 · 124652
InChI: 1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey: MSTDXOZUKAQDRL-UHFFFAOYSA-N
SMILES: O=C1CCOc2ccccc12
LogP: 1.99 · 1.990 (est)
CAS DataBase Reference: 491 · 491-37-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 4 H-1-Benzopyran-4-one, · 4H-1-Benzopyran-4-one, 2,3-dihydro-(491-37-2)
EPA Substance Registry System: 4 H-1-Benzopyran-4-one, · 4H-1-Benzopyran-4-one, 2,3-dihydro- (491-37-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303
Precautionary statements: 270 · P270-P301+P312-P403-P501c
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 33 · 33-36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 2 · 2
RTECS: 2981225 · DJ2981225
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
tsca: TSCA listed
rtecs: DJ2981225
hs_code: 29329990
risk_code: 33-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H303
Precautionary statements: P270-P301+P312-P403-P501c

Chemistry & industry

Applications

Uses4-Chromanone has been used to study the substrate specificity and catalytic ability of 4-hydroxyacetophenone monooxygenase isolated from Pseudomonas fluorescens ACB