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CAS No.: | 2150-58-5 |
---|---|
Name: | PHENOL BLUE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C14H14 N2 O |
Molecular Weight: | 226.278 |
Synonyms: | Indoaniline,N,N-dimethyl- (7CI,8CI); Phenol blue (6CI); N,N-Dimethylindoaniline; NSC400538; NSC 402443 |
Density: | 1.06g/cm3 |
Melting Point: | 133-134 °C |
Boiling Point: | 361.7°Cat760mmHg |
Flash Point: | 172.5°C |
Hazard Symbols: | |
Risk Codes: | 36/37/38 |
Safety: | Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx. |
PSA: | 32.67000 |
LogP: | 2.52020 |
The Molecular Structure of 4-(p-Dimethylaminophenyl)imino-2,5-cyclohexadiene-1-one (CAS NO.2150-58-5):
Molecular Formula: C14H14N2O
Molecular Weight: 226.273760 g/mol
IUPAC: 4-(4-dimethylaminophenyl)iminocyclohexa-2,5-dien-1-one
Appearance: Dark brown to black fine crystalline powder
Density: 1.06 g/cm3
Flash Point: 172.5 °C
Enthalpy of Vaporization: 60.75 kJ/mol
Boiling Point: 361.7 °C at 760 mmHg
Vapour Pressure: 2.04E-05 mmHg at 25°C
Polar Surface Area: 32.67Å2
Index of Refraction: 1.568
Molar Refractivity: 69.45 cm3
Molar Volume: 212 cm3
Surface Tension: 38.9 dyne/cm
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.6
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 5.5): 7.76
ACD/BCF (pH 7.4): 19.79
ACD/KOC (pH 5.5): 114.97
ACD/KOC (pH 7.4): 293.2
InChI: InChI=1/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3
Smiles: C1=CC(=O)C=C\C1=N\c1ccc(N(C)C)cc1
Classification Code: Drug / Therapeutic Agent
1. | ipr-mus LD50:80 mg/kg | JMCMAR Journal of Medicinal Chemistry. 21 (1978),11. |
Reported in EPA TSCA Inventory.
Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 24/25
S24/25: Avoid contact with skin and eyes
RTECS: GU5530000
4-(p-Dimethylaminophenyl)imino-2,5-cyclohexadiene-1-one (CAS NO.2150-58-5) is also called as 2,5-Cyclohexadien-1-one, 4-(p-dimethylaminophenyl)imino- ; 4-13-00-00127 (Beilstein Handbook Reference) ; BRN 2109219 ; EINECS 218-434-6 ; Indoaniline, N,N-dimethyl- ; N,N-Dimethylindoaniline ; NSC 400538 ; NSC 402443 ; Phenol Blue ; 2,5-Cyclohexadien-1-one, 4-((4-(dimethylamino)phenyl)imino)- ; 2,5-Cyclohexadien-1-one, 4-(p-dimethylaminophenyl)imino- ; 4-((4-(Dimethylamino)phenyl)imino)cyclohexa-2,5-dien-1-one ; Indoaniline, N,N-dimethyl- (8CI) .