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Home> Encyclopedia > Hot Product Listed 7   > 7,8-Dihydroxycoumarin
486-35-1 structure

7,8-Dihydroxycoumarin

Iupac Name:7,8-dihydroxychromen-2-one
CAS No.:486-35-1
EINECS(EC#): 207-632-8
Molecular Weight:178.143
Molecular Formula:C9H6O4 (isomer)
Names and Identifiers
Synonyms

1,8-dihydroxycoumarin 2h-1-benzopyran-2-one, 7,8-dihydroxy- 2H-1-Benzopyran-2-one, 7,8-dihydroxy- (9CI) 2H-1-Benzopyran-2-one,7,8-dihydroxy- 5-18-03-00211 (Beilstein Handbook Reference) 7,8-bis(oxidanyl)chromen-2-one 7,8-dihydroxy-1-benzopyran-2-one 7,8-dihydroxy-2h-1-benzopyran-2-one 7,8-dihydroxy-2h-chromen-2-one 7,8-dihydroxy-2h-chromen-2-one # 7,8-dihydroxychromen-2-one 7,8-dihydroxy-coumarin 7,8-dihydroxycoumarin (daphnetin) 7,8-dihydroxycoumarin, >=97%, powder 7,8-dihydroxycoumarin, 90% A827573 AE-641/02519040 AK170408 AKOS000277449 AN-10899 ATEFPOUAMCWAQS-UHFFFAOYSA-N bdbm50206006 BIO-0287 BRD-K61269089-001-01-4 brn 0009372 BSPBIO_002488 C03093 c-06353 cc-26254 CCG-39736 CD0136 CHEBI:17313 CHEMBL244948 coumarin, 7,8-dihydroxy- D 5564 daphnetin daphnetol DIVK1C_006960 DTXSID00197560 einecs 207-632-8 EU-0000106 EU-0100330 fch1116232 HMS3261A21 HSCI1_000053 I14-12304 KBIO1_001904 KBIO3_001708 KBIOGR_001808 LOPAC0_000330 lopac-d-5564 LS-55162 mfcd00016977 MLS002153288 MLS006012039 MOLPORT-000-881-189 NCGC00015349-01 NCGC00015349-02 NCGC00015349-03 NCGC00015349-04 NCGC00015349-05 NCGC00015349-06 NCGC00093770-01 NCGC00093770-02 NCGC00261015-01 nsc 633563 nsc633563 nsc-633563 OPREA1_044324 OR345097 Q-100543 Q-1224 RP09500 SC-13560 SCHEMBL128212 smr001230713 SPECPLUS_000864 SPECTRUM3_000784 SPECTRUM4_001254 TC-132227 TCMDC-125839 tox21_500330 XC84571RD2 ZB002254 ZINC57753

Inchi
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
InChkey
ATEFPOUAMCWAQS-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)O)O
Properties
Appearance
solid
Density
1.563
Melting Point
265-268°C (dec.)
Boiling Point
430.4 °C at 760 mmHg
Refractive Index
1.689
Flash Point
430.4 °C at 760 mmHg
HS Code
2942000000
Safety and Handling
Hazard Codes
Xi
Risk Statements
R25
Safety Statements
S22;S24/25
Specification

The 7,8-Dihydroxycoumarin with cas registry number of 486-35-1,  belongs to the following product categorie: (1)Pharmaceutical Raw Materials; (2)Coumarins. It has the systematic name of 7,8-dihydroxy-2H-chromen-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 2.22; (6)ACD/BCF (pH 7.4): 1.09; (7)ACD/KOC (pH 5.5): 61.44; (8)ACD/KOC (pH 7.4): 30.11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 43.52 cm3; (15)Molar Volume: 113.9 cm3; (16)Polarizability: 17.25×10-24cm3; (17)Surface Tension: 75.6 dyne/cm; (18)Enthalpy of Vaporization: 71.23 kJ/mol; (19)Vapour Pressure: 5.18E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 7,8-dibenzyloxycoumarin. This reaction will need reagent AlBr3 and solvent nitrobenzene. The reaction time is 5 min. The yield is about 80%.

Uses of 7,8-Dihydroxycoumarin: it can be used to produce 7,8-dibenzyloxycoumarin.  This reaction will need reagent K2CO3  and solvent nitrobenzene. The reaction time is 13 hour(s) with reaction temperature of 60 ℃.. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
The 7,8-Dihydroxycoumarin is toxic if swallowed, so avoid contact with skin and eyes.
The 7,8-Dihydroxycoumarin irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C/2Oc1c(O)c(O)ccc1\C=C\2;
(2)InChI: InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H;
(3)InChIKey: ATEFPOUAMCWAQS-UHFFFAOYAC;
(4)Std. InChI: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H;
(5)Std. InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 429mg/kg (429mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987.
mouse LD50 intravenous 375mg/kg (375mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987.
mouse LD50 oral 5370mg/kg (5370mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:178.143g/mol
  • Molecular Formula:C9H6O4
  • Compound Is Canonicalized:True
  • Exact Mass:178.027
  • Monoisotopic Mass:178.027
  • Complexity:248
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCI AiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCeiOlwBULuYeA4DwOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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