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66839-97-2

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Basic Information
CAS No.: 66839-97-2
Name: 3-(1-Pyrrolidinylmethyl)biphenyl-4-ol
Molecular Structure:
Molecular Structure of 66839-97-2 (3-(1-Pyrrolidinylmethyl)biphenyl-4-ol)
Formula: C17H19NO
Molecular Weight: 253.37
Synonyms: 3-Pyrrolidinomethyl-biphenyl-4-ol;3-Pyrrolidinomethyl-4-hydroxybiphenyl;
Density: 1.142g/cm3
Boiling Point: 383.1°Cat760mmHg
Flash Point: 183.7°C
Safety: Poison by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 23.47000
LogP: 3.59290
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Chemistry

IUPAC Name: 4-Phenyl-2-(pyrrolidin-1-ylmethyl)phenol
Synonyms of 3-Pyrrolidinomethyl-4-hydroxybiphenyl (CAS NO.66839-97-2): 3-(1-Pyrrolidinylmethyl)(1,1'-biphenyl)-4-ol  ; (1,1'-Biphenyl)-4-ol, 3-(1-pyrrolidinylmethyl)-
CAS NO: 66839-97-2
Molecular Formula: C17H19NO
Molecular Weight: 253.3389
Molecular Structure:
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 12.47Å2
Index of Refraction: 1.617
Molar Refractivity: 77.65 cm3
Molar Volume: 221.7 cm3
Surface Tension: 49.4 dyne/cm
Density: 1.142 g/cm3
Flash Point: 183.7 °C
Enthalpy of Vaporization: 65.63 kJ/mol
Boiling Point: 383.1 °C at 760 mmHg
Vapour Pressure: 2.04E-06 mmHg at 25°
InChI: InChI=1/C17H19NO/c19-17-9-8-15(14-6-2-1-3-7-14)12-16(17)13-18-10-4-5-11-18/h1-3,6-9,12,19H,4-5,10-11,13H2
InChIKey: XQJLHCHLQCZANH-UHFFFAOYAG
Std. InChI: InChI=1S/C17H19NO/c19-17-9-8-15(14-6-2-1-3-7-14)12-16(17)13-18-10-4-5-11-18/h1-3,6-9,12,19H,4-5,10-11,13H2
Std. InChIKey: XQJLHCHLQCZANH-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 30mg/kg (30mg/kg)   Indian Journal of Medical Research. Vol. 67, Pg. 392, 1978.

Consensus Reports

Breeding data:
Test Type: TDLo - Lowest published toxic dose
Test Type: Oral
Test species: Rodent - ratDOSE : 10 mg/kgSEX/DURATION : female 4-5 day(s) after conception
Toxicity: Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
Reference: IJMRAQ Indian Journal of Medical Research. (Indian Council of Medical Research, Ansari Nagar, New Delhi 110 029, India) V.1- 1913- Volume(issue)/page/year: 67,392,1978

Safety Profile

Poison by ingestion. Experimental reproductive effects. When 3-Pyrrolidinomethyl-4-hydroxybiphenyl (CAS NO.66839-97-2) is heated to decomposition, it emits toxic fumes of NOx.