CHLOROGENIC ACID HEMIHYDRATE ,6001-76-9

CHLOROGENIC ACID HEMIHYDRATE

Basic Information
Product Name：	CHLOROGENIC ACID HEMIHYDRATE
CAS：	6001-76-9
English Synonyms：	CHLOROGENIC ACID HEMIHYDRATE ; CHLOROGENIC ACID HYDRATE ; 3-O-(3,4-DIHYDROXYCINNAMOYL)-D-QUINIC ACID HEMIHYDRATE ; 3-(3,4-DIHYDROXYCINNAMOYL)QUINIC ACID HYDRATE
MDL Number.：	MFCD02179353
H bond acceptor：	9
H bond donor：	6
Smile：	c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O.c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O.O
InChi：	InChI=1S/2C16H18O9.H2O/c217-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h21-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b24-2+;/t211-,12-,14-,16+;/m11./s1
InChiKey：	InChIKey=KMUJVRDSAIKKTF-MTDLMOCGSA-N
Property
Melting Point：	206-210 DEG C (DEC)
Comments：	IMPURITIES: OPTICAL ACTIVITY: [ALPHA]20/D -40.5+/-1 DEG, C = 2.8% IN ETHANOL UNSPSC: 12352100 WGK: 3
Safety information

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