1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(diaminomethylideneamino)benzoyl chloride;hydrochloride

2.1.2 InChI

InChI=1S/C8H8ClN3O.ClH/c9-7(13)5-1-3-6(4-2-5)12-8(10)11;/h1-4H,(H4,10,11,12);1H

2.1.3 InChI Key

JBSRWFDTGDGNLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)Cl)N=C(N)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7035-79-2

2. 4-guanidinobenzoyl Chloride Hydrochloride

3. 4-(diaminomethylideneamino)benzoyl Chloride;hydrochloride

4. Schembl6959461

5. Dtxsid10512144

6. Akos030254309

7. Ft-0669071

8. 4-carbamimidamidobenzoyl Chloride Hydrochloride

9. 4-(diaminomethylideneamino)benzoyl Chloride Hydrochloride

10. 4-[(diaminomethylidene)amino]benzoyl Chloride--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₉Cl₂N₃O
Molecular Weight	234.08 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	233.0122673 g/mol
Monoisotopic Mass	233.0122673 g/mol
Topological Polar Surface Area	81.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	217
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 7035-79-2