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Basic Information
CAS No.: 2150-58-5
Name: PHENOL BLUE
Molecular Structure:
Molecular Structure of 2150-58-5 (PHENOL BLUE)
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
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Chemistry

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

Toxicity Data With Reference

1.    

ipr-mus LD50:80 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 21 (1978),11.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: IrritantXi
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

Specification

 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) .