alpha-Naphtholbenzein

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Basic information

CAS: 145-50-6
Standard SMILES: O=C1C=C/C(=C(\c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21
InChIKey: VDDWRTZCUJCDJM-PNHLSOANSA-N
Molecular formula: C27H18O2
Average molar mass: 374.4 g/mol
Monoisotopic mass: 374.13067981

Names & identifiers

Preferred name: alpha-Naphtholbenzein
IUPAC: (4Z)-4-[(4-hydroxynaphthalen-1-yl)-phenylmethylidene]naphthalen-1-one
English name: p-Naphtholbenzein
Molecular formula: C27H18O2
Molecular weight: 374.43

Names & synonyms

alpha-NaphtholbenzeinRefChem:5558911-Naphtholbenzein.alpha.-NaphtholbenzeinNSC-98624-[alpha-(4-Hydroxy-1-naphthyl)benzylidene]naphthalen-1(4H)-one1(4H)-Naphthalenone, 4-[.alpha.-(4-hydroxy-1-naphthyl)benzylidene]-NSC9862alpha-Naphtholbenzein, indicator gradeHY-125457CS-0091686α-Naphtholbenzein

Show more names

A-NAPHTHOLBENZEIN1-NAPHTHOLBENZEIN Indicator gradeNsc 98628.2-10.0)pha-NaphthoLp-phtolbenzeinP-NAPTHOLBENZEINà-naphtholbenzein

Database identifiers

CAS: 145-50-6
PubChem CID: 5941340

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 29
Formal charge: 0
Complexity: 668

Physicochemical properties

Melting point: 235 °C · 235 °C
Boiling point: 463.44 °C · 463.44°C (rough estimate)
Density: 1.0946 · 1.0946 (rough estimate)
bulk density: 120 · 120-300kg/m3
vapor density: 12.9 · 12.9 (vs air)
refractive index: 1.4875 · 1.4875 (estimate)
Flash point: Not applicable
storage temp.: 5 °C · Store at +5°C to +30°C.
solubility: Solubility Insoluble in water; soluble in ethanol, methanol
pka: 8.95 · 8.95(at 25℃)
form: powder to crystal
color: Orange to Amber to Dark red
PH: 0 · 0.0, green0.8, yellow10.0, blue-green8.2, yellow
Odor: Odorless
PH Range: Green (0.0) to yellow (0.8);Yellow (8.2) to green-blue (11.0)
Water Solubility: insoluble
λmax: 210 nm · 210nm
ε(extinction coefficient): 50000 at · ≥50000 at 207-213nm in methanol at 0.01g/L
BRN: 3471575 · 3471575
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
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
SMILES: Oc1ccc(\C(c2ccccc2)=C3\C=CC(=O)c4ccccc34)c5ccccc15
CAS DataBase Reference: 145 · 145-50-6(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]- (145-50-6)
UNSPSC Code: 12352115 · 12352115
NACRES: 21 · NB.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
F: 10 · 10-21
TSCA: TSCA listed
HS Code: 29145000 · 29145000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 · Aquatic Chronic 4

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29145000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Aquatic Chronic 4
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usesalpha-Naphtholbenzein is a pH indicator (pH 0.0-0.8/ pH 8.2-10.0). Dyes and metabolites.

Related reactions

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Compound notes

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