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632-99-5 molecular structure
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4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride

ChemBase ID: 127486
Molecular Formular: C20H21ClN3+
Molecular Mass: 338.85384
Monoisotopic Mass: 338.14240037
SMILES and InChIs

SMILES:
Cl.[NH2+]=C1C=C/C(=C(\c2ccc(N)c(C)c2)/c2ccc(N)cc2)/C=C1
Canonical SMILES:
Nc1ccc(cc1)/C(=C/1\C=CC(=[NH2+])C=C1)/c1ccc(c(c1)C)N.Cl
InChI:
InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/p+1/b20-14-,21-17?;
InChIKey:
NIKFYOSELWJIOF-SVFFXJIWSA-O

Cite this record

CBID:127486 http://www.chembase.cn/molecule-127486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride
IUPAC Traditional name
4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium hydrochloride
Synonyms
Fuchsine
CAS Number
632-99-5
PubChem SID
162221805
PubChem CID
57456583
Chemspider ID
21106314
Unique Ingredient Identifier
8UUC89LHB2
Wikipedia Title
Fuchsine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2402584  LogD (pH = 7.4) 1.8651112 
Log P 3.327783  Molar Refractivity 121.7953 cm3
Polarizability 36.557743 Å3 Polar Surface Area 77.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
2650 mg/L (25°C) in water expand Show data source
Melting Point
200°C expand Show data source
Vapor Pressure
7.49E-10 mm Hg (25°C) expand Show data source
Partition Coefficient
2.920 expand Show data source
Henry Constant
2.28E-15 atm-m3/mole (25°C) expand Show data source
Atmospheric OH Rate Constant
4.75E-10 cm3/molecule-sec (25°C) expand Show data source
RTECS
8053-09-6 expand Show data source
Main Hazard
Ingestion, inhalation, skin and eye contact, combustible at high temperature, slightly explosive around open flames and sparks. expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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