3D Mol Similar

1,3-DICHLORO-4-IODOBENZENE

: Iupac Name：2,4-dichloro-1-iodobenzene; CAS No.: 29898-32-6; Molecular Weight：272.894; Modify Date.: 2022-11-22 18:57; Introduction:
1,3-DICHLORO-4-IODOBENZENE, with the chemical formula C6H3Cl2I and CAS registry number 29898-32-6, is a compound known for its applications in various chemical processes. This solid, also referred to as 1,3-Dichloro-4-iodobenzene, is characterized by its chlorine and iodine functional groups. It is commonly used as a building block in organic synthesis, offering a versatile platform for the introduction of chlorine and iodine moieties into different molecules. 1,3-DICHLORO-4-IODOBENZENE has a molecular weight of 281.90 g/mol and a melting point of 60-62°C. It is important to handle this compound with caution, as it may be harmful if swallowed, inhaled, or in contact with skin. Safety precautions should be followed when working with 1,3-DICHLORO-4-IODOBENZENE, including the use of appropriate protective equipment and working in a well-ventilated area.
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1. Names and Identifiers

: 1.1 Name; 1,3-DICHLORO-4-IODOBENZENE; 1.2 Synonyms; 1,3-dichloro-6-iodobenzene 1-Iodo-2,4-dichlorobenzene 2,3:5,6-DI-O-ISOPROPYLIDENE-L-GULONOLACTONE 2,4-Dichloro-1-iodobenzene 2,4-dichloro-1-iodo-benzene 2,4-DICHLOROIODOBENZENE 2,4-Dichlorophenyl iodide 4-Iodo-m-dichlorobenzene Benzene, 2,4-dichloro-1-iodo- EINECS 249-938-4 MFCD00001035 NSC 90657; View all

1.3 CAS No.: 29898-32-6

1.4 CID: 96864

1.5 EINECS(EC#): 249-938-4

1.6 Molecular Formula: C6H3Cl2I (isomer)

1.7 Inchi: InChI=1S/C6H3Cl2I/c7-4-1-2-6(9)5(8)3-4/h1-3H

1.8 InChIkey: ZQKJCBDCOGLKCQ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)I

1.10 Isomers Smiles: C1=CC(=C(C=C1Cl)Cl)I

2. Properties

2.1 Density: 2.01 g/mL at 25 °C(lit.)

2.1 Melting point: 97-100°C

2.1 Boiling point: 262-263 °C(lit.)

2.1 Refractive index: n20/D 1.647(lit.)

2.1 Flash Point: >230 °F

2.1 Precise Quality: 271.86600

2.1 PSA: 0.00000

2.1 logP: 3.59800

2.1 Appearance: Clear colorless to yellow-orange liquid

2.2 Chemical Properties: Clear colourless to light yellow liquid 1,3-DICHLORO-4-IODOBENZENESupplier

2.3 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-37/39

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Sensitive: Light Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

6. Other Information

6.0 BRN: 2245130

6.1 Chemical Properties: Clear colourless to light yellow liquid

7. Computational chemical data

Molecular Weight: 272.894g/mol
Molecular Formula: C₆H₃Cl₂I
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 271.86565
Monoisotopic Mass: 271.86565
Complexity: 97.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBgAAAGAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAIgAAAACAKCECAwAIAAAACAACBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAA==