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2-Iodobiphenyl

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Name

2-Iodobiphenyl

EINECS 218-303-3
CAS No. 2113-51-1 Density 1.584 g/cm3
PSA 0.00000 LogP 3.95820
Solubility Insoluble in water. Melting Point 55-57 °C
Formula C12H9I Boiling Point 331.7 °C at 760 mmHg
Molecular Weight 280.108 Flash Point 150.1 °C
Transport Information N/A Appearance clear colorless to yellow liquid
Safety 26-36-36/37/39-23 Risk Codes 36/37/38-63-42/43
Molecular Structure Molecular Structure of 2113-51-1 (2-Iodobiphenyl) Hazard Symbols IrritantXi, ToxicT
Synonyms

Biphenyl,2-iodo- (6CI,7CI,8CI);2-Iodo-1,1'-biphenyl;2-Iodo-1-phenylbenzene;NSC 9283;o-Iodobiphenyl;o-Phenyliodobenzene;

Article Data 93

2-Iodobiphenyl Specification

The 2-Iodobiphenyl, with the CAS registry number 2113-51-1 and EINECS registry number 218-303-3, has the IUPAC name of 1-iodo-2-phenylbenzen. The molecular formula of the chemical is C12H9I. And it belongs to the following product categories: Biphenyl derivatives; Aryl; C9 to C12; Halogenated Hydrocarbons.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1798.47; (6)ACD/BCF (pH 7.4): 1798.47; (7)ACD/KOC (pH 5.5): 7438.02; (8)ACD/KOC (pH 7.4): 7438.02; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 63.75 cm3; (15)Molar Volume: 176.7 cm3; (16)Polarizability: 25.27×10-24cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.584 g/cm3; (19)Flash Point: 150.1 °C; (20)Enthalpy of Vaporization: 55.16 kJ/mol; (21)Boiling Point: 331.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000295 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and may cause sensitization by inhalation and skin contact, what's moere, it has possible risk of harm to the unborn child. Therefore, you had better take the following instructions: Wear suitable protective clothing; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic2ccccc2c1ccccc1
(2)InChI: InChI=1/C12H9I/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
(3)InChIKey: QFUYDAGNUJWBSM-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 217, 1954.

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