2-Chloro-5-iodotoluene

• CAS: 116632-41-8
• Catalog Number: ACM116632418
• Category: Aryl
• Molecular Weight: 252.48
• Molecular Formula: C₉H₁₁IO₃
• Synonyms: 2-Chloro-5-iodotoluene, 116632-41-8, 1-chloro-4-iodo-2-methylbenzene, 1-chloro-4-iodo-2-methyl-benzene, PubChem3653, ACMC-209zad, SureCN79161, 2-Chloro-5-iodotoluene;, AC1N5RX1, KSC493I2T, 529087_ALDRICH, CTK3J3429, MolPort-001-761-072, ANW-50003, ZINC00403481, AKOS015890118, AG-D-38154, AS03077, LS10339, RP28998
• IUPAC Name: 1-chloro-4-iodo-2-methylbenzene
• Canonical SMILES: CC1=C(C=CC(=C1)I)Cl
• InChI Key: MMBDKGFWRIYSRD-UHFFFAOYSA-N
• Boiling Point: 239ºC(lit.)
• Flash Point: 230 °F
• Density: 1.81 g/mL at 25ºC(lit.)
• EC Number: 601-441-7
• Exact Mass: 251.92000
• Hazard Statements: H315-H319-H335
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• RIDADR: UN 3457 6.1 / PGIII
• Safety Description: S26
• Symbol: GHS07

Custom Q&A

What is the molecular formula of 2-Chloro-5-iodotoluene?

The molecular formula of 2-Chloro-5-iodotoluene is C7H6ClI.

What is the molecular weight of 2-Chloro-5-iodotoluene?

The molecular weight of 2-Chloro-5-iodotoluene is 252.48 g/mol.

What is the IUPAC name of 2-Chloro-5-iodotoluene?

The IUPAC name of 2-Chloro-5-iodotoluene is 1-chloro-4-iodo-2-methylbenzene.

What is the InChI of 2-Chloro-5-iodotoluene?

The InChI of 2-Chloro-5-iodotoluene is InChI=1S/C7H6ClI/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3.

What is the InChIKey of 2-Chloro-5-iodotoluene?

The InChIKey of 2-Chloro-5-iodotoluene is MMBDKGFWRIYSRD-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Chloro-5-iodotoluene?

The canonical SMILES of 2-Chloro-5-iodotoluene is CC1=C(C=CC(=C1)I)Cl.

What is the XLogP3-AA value of 2-Chloro-5-iodotoluene?

The XLogP3-AA value of 2-Chloro-5-iodotoluene is 3.6.

What is the exact mass of 2-Chloro-5-iodotoluene?

The exact mass of 2-Chloro-5-iodotoluene is 251.92028 g/mol.

How many hydrogen bond donor counts are there in 2-Chloro-5-iodotoluene?

There are 0 hydrogen bond donor counts in 2-Chloro-5-iodotoluene.

Is the compound canonicalized in PubChem?

Yes, the compound is canonicalized in PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 95-49-8

• 116632-41-8

Reference: [1] Journal of the Indian Chemical Society, 1934, vol. 11, p. 293

Upstream Synthesis Route 2

• 13290-74-9

• 116632-41-8

Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 210

Upstream Synthesis Route 3

• 7149-75-9

• 116632-41-8

Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 210

Upstream Synthesis Route 4

• 95-49-8

• 116632-41-8

Reference: [1]Journal of the Indian Chemical Society,1934,vol. 11,p. 293

Upstream Synthesis Route 5

• 7149-75-9

• 116632-41-8

Reference: [1]Justus Liebigs Annalen der Chemie,1873,vol. 168,p. 210

Downstream Synthesis Route 1

• 591-50-4
• 116632-41-8

• 19482-09-8

Reference: [1]Journal of the Chemical Society,1962,p. 3784 - 3796

* For details of the synthesis route, please refer to the original source to ensure accuracy.