3-Iodotoluene

• Catalog Number: ACM625956
• Product Name: 3-Iodotoluene
• CAS: 625-95-6
• Category: Aryl
• Synonyms: 3-Methyl-iodobenzene
• IUPAC Name: 1-iodo-3-methylbenzene
• Molecular Weight: 218.04
• Molecular Formula: C7H7I
• Canonical SMILES: CC1=CC(=CC=C1)I
• InChI: InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• InChI Key: VLCPISYURGTGLP-UHFFFAOYSA-N
• Boiling Point: 80-82 ºC 10 mmHg (lit.)
• Melting Point: -27 ºC
• Density: 1.698 g/ml
• Complexity: 70.8
• Covalently-Bonded Unit Count: 1
• EC Number: 210-918-5
• Exact Mass: 217.95925g/mol
• Formal Charge: 0
• Hazard Statements: H302-H315-H319-H335
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 8
• Monoisotopic Mass: 217.95925g/mol
• NSC Number: 3775
• Rotatable Bond Count: 0
• Symbol: GHS07
• UNII: 2H574IR35G
• XLogP3: 3.5

Custom Q&A

What is the PubChem CID of 3-Iodotoluene?

PubChem CID 12268.

What is the molecular formula of 3-Iodotoluene?

The molecular formula is C7H7I.

What is the molecular weight of 3-Iodotoluene?

The molecular weight is 218.03 g/mol.

What is the IUPAC name of 3-Iodotoluene?

The IUPAC name is 1-iodo-3-methylbenzene.

What is the InChI of 3-Iodotoluene?

The InChI is InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3.

What is the InChIKey of 3-Iodotoluene?

The InChIKey is VLCPISYURGTGLP-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Iodotoluene?

The canonical SMILES is CC1=CC(=CC=C1)I.

What is the CAS number of 3-Iodotoluene?

The CAS number is 625-95-6.

What is the XLogP3 value of 3-Iodotoluene?

The XLogP3 value is 3.5.

Is 3-Iodotoluene a canonicalized compound?

Yes, 3-Iodotoluene is a canonicalized compound.