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108032-11-7

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Basic Information
CAS No.: 108032-11-7
Name: BERGENIN MONOHYDRATE, 98
Molecular Structure:
Molecular Structure of 108032-11-7 (BERGENIN MONOHYDRATE, 98)
Formula: C14H16 O9 . H2 O
Molecular Weight: 346.286
Synonyms: Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,monohydrate, (2R,3S,4S,4aR,10bS)- (9CI); Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,monohydrate, [2R-(2a,3b,4a,4aa,10bb)]-; Bergenin monohydrate
Melting Point: 237-240 °C(lit.)
Hazard Symbols:
Risk Codes: R36/37/38   
Safety:
Hazard Codes Xi
Risk Statements 36/37/38
Safety Statements 26-36
WGK Germany 3
PSA: 155.14000
LogP: -1.26490
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Chemistry

Molecular Structure of Bergenin monohydrate (CAS NO.108032-11-7):

IUPAC Name: (4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate
Molecular Formula: C14H16O9.H2O
Molecular Weight: 346.29 
H-Bond Donor: 6
H-Bond Acceptor: 10
Melting Point: 237-240 °C(lit.)
Flash Point: 250.6 °C
Enthalpy of Vaporization: 101.91 kJ/mol
Boiling Point: 658.9 °C at 760 mmHg
Vapour Pressure: 2.92E-18 mmHg at 25°C
Product Categories: Biochemicals Found in Plants; Nutrition Research; Other Biochemical 
SMILES: O=C1OC3C(O)C(O)C(OC3c2c1cc(O)c(OC)c2O)CO.O
InChI: InChI=1/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2
InChIKey: QCWSXSAFDSGKAT-UHFFFAOYAF

Safety Profile

Safety Information of Bergenin monohydrate (CAS NO.108032-11-7):
Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 3

Specification

 Bergenin monohydrate (CAS NO.108032-11-7), its Synonyms are Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,hydrate (1:1), (2R,3S,4S,4aR,10bS)- ; Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,monohydrate, (2R,3S,4S,4aR,10bS)- (9CI) ; Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,monohydrate, [2R-(2a,3b,4a,4aa,10bb)]- .