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a-Naphtholbenzein (Technical Grade)

CAT: 0572-TRC-N369005-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N369005-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
145-50-6
Synonyms
4-[(4-Hydroxy-1-naphthalenyl)phenylmethylene]-1(4H)-naphthalenone; NSC 9862; p-Naphtholbenzein; alpha-Naphtholbenzein
Hazard Statement
Causes skin irritation
Smiles
O=C1C=CC(C=2C=CC=CC12)=C(C=3C=CC=CC3)C4=CC=C(O)C=5C=CC=CC54
Molecular Formula
C27 H18 O2
Molecular Weight
374.43062
InChI
InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H
Additionnal Information
IUPAC name: 4-[(4-hydroxy-1-naphthyl)-phenyl-methylene]naphthalen-1-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]-
CAS Number145-50-6
PubChem CID3033966
IUPAC Name(4E)-4-[(4-hydroxynaphthalen-1-yl)-phenylmethylidene]naphthalen-1-one
Molecular FormulaC27H18O2
Molecular Weight374.4
XLogP6.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity668
SMILES
C1=CC=C(C=C1)/C(=C\2/C=CC(=O)C3=CC=CC=C23)/C4=CC=C(C5=CC=CC=C54)O
InChI
InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+
InChIKey
VDDWRTZCUJCDJM-SOYKGTTHSA-N
Chemical Structure
2D Structure
2D structure of 1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]-
CAS: 145-50-6
CID: 3033966
Formula: C27H18O2
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass374.130679813
Monoisotopic Mass374.130679813
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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