1,3-Adamantanedicarboxylic Acid
Catalog Number
ACM39269108
CAS
39269-10-8
IUPAC Name
adamantane-1,3-dicarboxylic acid
Synonyms
1,3-Dicarboxyadamantane
Molecular Weight
224.26
Molecular Formula
C12H16O4
Product Information
Canonical SMILES
OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@@](C3)(C2)C(O)=O
Inchi
InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
InChIKey
PAVQGHWQOQZQEH-UHFFFAOYSA-N
Boiling Point
380.6±15.0 °C(Predicted)
Melting Point
344 °C(dec.)
Purity
>97.0%(GC)(T)
Density
1.461±0.06 g/cm3(Predicted)
Appearance
White to Light yellow powder to crystal
storage
Store under inert gas
Complexity
327
Condition To Avoid
Air Sensitive
Hazard Statements
H315 : Causes skin irritation.H319 : Causes serious eye irritation.
Heavy Atom Count
16
MDL Number
MFCD00167790
Precautionary Statements
P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
Reaxys Registry Number
2127492
Rotatable Bond Count
2
Signal Word
Warning
Monoisotopic Mass
224.104859g/mol
Exact Mass
224.104859g/mol
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