(4E)-4-[(4-hydroxynaphthalen-1-yl)(phenyl)methylidene]-1,4-dihydronaphthalen-1-one

• ChemBase ID: 149070
• Molecular Formular: C27H18O2
• Molecular Mass: 374.43062
• Monoisotopic Mass: 374.13067982
• SMILES: c1ccc(cc1)/C(=C\1/C=CC(=O)c2c1cccc2)/c1ccc(c2c1cccc2)O
• Canonical SMILES: O=C1C=C/C(=C(\c2ccc(c3c2cccc3)O)/c2ccccc2)/c2c1cccc2
• 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
• InChIKey: VDDWRTZCUJCDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-hydroxynaphthalen-1-yl)(phenyl)methylidene]-1,4-dihydronaphthalen-1-one; 4-[(4-hydroxynaphthalen-1-yl)(phenyl)methylidene]-1,4-dihydronaphthalen-1-one
• IUPAC Traditional name: (4E)-4-[(4-hydroxynaphthalen-1-yl)(phenyl)methylidene]naphthalen-1-one; 4-[(4-hydroxynaphthalen-1-yl)(phenyl)methylidene]naphthalen-1-one
• Synonyms: 4-[alpha-(4-Hydroxy-1-naphthyl)benzylidene]naphthalen-1(4H)-one; alpha-Naphtholbenzein; 4,4′-(α-Hydroxybenzylidene)di-1-naphthol; p-naphtholbenzein; α-Naphtholbenzein; α-萘酚苯甲醇; 4,4′-(α-羟基亚苄基)二-1-萘酚; 对萘酚苯甲醇; α-纳富妥苯

Database IDs

• CAS Number: 145-50-6
• EC Number: 205-656-3
• MDL Number: MFCD00078492
• Beilstein Number: 2628063; 3471575
• PubChem SID: 24857510; 162243238
• PubChem CID: 5941340

CALCULATED PROPERTIES

• Acid pKa: 8.561549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0789294
• LogD (pH = 7.4): 6.050541
• Log P: 6.0793037
• Molar Refractivity: 127.4984 cm^3
• Polarizability: 45.9766 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230-235 °C(lit.); ca. 225°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: indicator grade
• Empirical Formula (Hill Notation): C27H18O2

DETAILS

Sigma Aldrich - 291099

Packaging
5, 25 g in glass bottle

REFERENCES

• Acid-base indicator: pH 0.0 - 0.8; 8.2 - 10.0.