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Phenolphthalein diphosphate

CAT: 0286-P06990-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-P06990-01Size:1 g
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CAS Number
2090-82-6
Synonyms
3,3-bis (p-Hydroxyphenyl) phthalide diphosphate
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00066370
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Phenolphthalein diphosphate
CAS Number2090-82-6
PubChem CID74975
IUPAC Name[4-[3-oxo-1-(4-phosphonooxyphenyl)-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
Molecular FormulaC20H16O10P2
Molecular Weight478.3
XLogP1
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity731
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OP(=O)(O)O)C4=CC=C(C=C4)OP(=O)(O)O
InChI
InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H2,22,23,24)(H2,25,26,27)
InChIKey
WMDDNKROYKCDJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenolphthalein diphosphate
CAS: 2090-82-6
CID: 74975
Formula: C20H16O10P2
MW: 478.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.3
XLogP31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass478.02187070
Monoisotopic Mass478.02187070
Topological Polar Surface Area160 Ų
Heavy Atom Count32
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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