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42860-04-8

Basic Information
CAS No.: 42860-04-8
Name: 4-Chloro-3-iodobenzoic acid
Article Data: 7
Molecular Structure:
Molecular Structure of 42860-04-8 (4-Chloro-3-iodobenzoic acid)
Formula: C7H4ClIO2
Molecular Weight: 282.465
Synonyms: 3-Iodo-4-chlorobenzoicacid;4-Chloro-3-iodobenzoic acid;Benzoic acid, 4-chloro-3-iodo-;
Density: 2.077 g/cm3
Melting Point: 222-224 °C
Boiling Point: 371.7 °C at 760mmHg
Flash Point: 178.6 °C
Hazard Symbols: T
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 37.30000
LogP: 2.64280
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Specification

The Benzoic acid,4-chloro-3-iodo-, with the CAS registry number 42860-04-8, has the systematic name and IUPAC name of 4-chloro-3-iodo-benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H4ClIO2.

The characteristics of Benzoic acid,4-chloro-3-iodo- are as followings: (1)ACD/LogP: 4.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.411; (4)ACD/LogD (pH 7.4): 1.214; (5)ACD/BCF (pH 5.5): 14.308; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 69.156; (8)ACD/KOC (pH 7.4): 4.392; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 50.985 cm3; (15)Molar Volume: 135.986 cm3; (16)Polarizability: 20.212×10-24cm3; (17)Surface Tension: 61.541 dyne/cm; (18)Density: 2.077 g/cm3; (19)Flash Point: 178.62 °C; (20)Enthalpy of Vaporization: 65.281 kJ/mol; (21)Boiling Point: 371.736 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Benzoic acid,4-chloro-3-iodo-: This chemical can be prepared by 4-chloro-benzoic acid. The reaction will need reagent I2, and NaIO3, and the menstruum aq. H2SO4. The reaction time is 1 hour with temperature of 25-30°C, and the yield is about 83%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and 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: c1cc(c(cc1C(=O)O)I)Cl
(2)InChI: InChI=1/C7H4ClIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
(3)InChIKey: SDRURVZKYHGDAP-UHFFFAOYAD