7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

HCID 600902

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Basic information

CAS: 17771-33-4
Standard SMILES: CC1(C)CC(=O)c2ccc(O)cc2O1
InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 7-hydroxy-2,2-dimethyl-3H-chromen-4-one
English name: 7-HYDROXY-2,2-DIMETHYL-CHROMAN-4-ONE
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:546529853-968-917771-33-47-hydroxy-2,2-dimethylchroman-4-one7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-oneMFCD001002687-hydroxy-2,2-dimethyl-3H-chromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2,2-dimethyl-7-Hydroxy-2,2-dimethyl-chroman-4-oneCHEMBL14133787-hydroxy-2,2-dimethyl-4-chromanone

Show more names

2,2-Dimethyl-7-hydroxychroman-4-one2,3-Dihydro-7-hydroxy-2,2-dimethyl-4H-1-benzopyran-4-one2,2-Dimethyl-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one

7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-oneMLS000736338MEGxp0_001835orb3029904SCHEMBL1983108SCHEMBL6385719SCHEMBL30132496ACon1_002226

Database identifiers

CAS: 17771-33-4
PubChem CID: 600902
DTXSID: DTXSID20344978
ChEMBL: CHEMBL1413378
EC Number: 853-968-9
Nikkaji: J120.905A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 172 °C · 172 °C(Solv: ethanol (64-17-5))
Boiling point: 354.3 · 354.3±42.0 °C(Predicted)
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
pka: 7.75 · 7.75±0.40(Predicted)
form: Solid
color: Off-white to pink
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H303+H333-H319-H303-H335
Precautionary statements: 312 · P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H303+H333 (100%): May be harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 5 (100%)

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H303+H333-H319-H303-H335
Precautionary statements: P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

Uses7-Hydroxy-2,2-dimethyl-4-chromanone (compound 41) is an inhibitor of DC-SIGN (Dendritic Cell-Specific Intercellular Adhesion Molecule 3 grabbing non-integrin), with an IC50 of 4.66 mM[1]. DC-SIGN is the C-type lectin receptor presenting on the surface of both macrophages and dendritic cells[2].