3,4-dichloroaniline;hydrochloride

C6H6Cl3N — CID 12999060

IUPAC3,4-dichloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.ClH/c7-5-2-1-4(9)3-6(5)8;/h1-3H,9H2;1H
InChIKeyXANZVOMCLKMKMV-UHFFFAOYSA-N
MW198.48 g/mol
LogP3.00
Rot. Bonds

About 3,4-dichloroaniline;hydrochloride

3,4-dichloroaniline;hydrochloride (PubChem CID 12999060) has the molecular formula C6H6Cl3N and a molecular weight of 198.48 g/mol. Its IUPAC name is 3,4-dichloroaniline;hydrochloride.

Molecular Properties

Compound Name3,4-dichloroaniline;hydrochloride
PubChem CID12999060
Molecular FormulaC6H6Cl3N
Molecular Weight198.48 g/mol
Exact Mass196.96
IUPAC Name3,4-dichloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.ClH/c7-5-2-1-4(9)3-6(5)8;/h1-3H,9H2;1H
InChIKeyXANZVOMCLKMKMV-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-Dichloroaniline
CID 7257
2-Chloroaniline
CID 7240
4-Chloroaniline
CID 7812
3,5-Dichloroaniline
CID 12281
2,5-Dichloroaniline
CID 7262
3-Chloroaniline
CID 7932
3,4-Dichlorophenyl isocyanate
CID 7607
2,3-Dichloroaniline
CID 11844
2,4-Dichloroaniline
CID 11123
4-Chloro-1,2-diaminobenzene
CID 7263
Tcab
CID 26423
4-Chloroaniline hydrochloride
CID 5284363

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;hydrochloride?
The IUPAC name of 3,4-dichloroaniline;hydrochloride (CID 12999060) is 3,4-dichloroaniline;hydrochloride.
What is the SMILES notation for 3,4-dichloroaniline;hydrochloride?
The canonical SMILES for 3,4-dichloroaniline;hydrochloride is Cl.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline;hydrochloride?
The InChIKey is XANZVOMCLKMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.ClH/c7-5-2-1-4(9)3-6(5)8;/h1-3H,9H2;1H.
What are the key properties of 3,4-dichloroaniline;hydrochloride?
3,4-dichloroaniline;hydrochloride has a molecular weight of 198.48 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;hydrochloride is sourced from PubChem (CID 12999060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).