14534-61-3
Product Name:
Isochlorogenic Acid B
Formula:
C25H24O12
Synonyms:
4,5-Dicaffeoylquinic acid (CAS);4,5-Di-O-caffeoylquinic acid;Isochlorogenic acid C
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 234 - 238 °C |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 516.4 g/mol |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 9 |
| Exact Mass | 516.12677620 g/mol |
| Monoisotopic Mass | 516.12677620 g/mol |
| Topological Polar Surface Area | 211 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 887 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isochlorogenic acid b is a quinic acid.