3,3'-Diaminobenzophenone

HCID 69145CAS 611-79-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cccc(C(=O)c2cccc(N)c2)c1
InChIKey: TUQQUUXMCKXGDI-UHFFFAOYSA-N
Molecular formula: C13H12N2O
Average molar mass: 212.25 g/mol
Monoisotopic mass: 212.094963

Names & identifiers

Preferred name: 3,3'-Diaminobenzophenone
IUPAC: bis(3-aminophenyl)methanone
English name: 3,3'-Diaminobenzophenone
Molecular formula: C13H12N2O
Molecular weight: 212.25

Names & synonyms

3,3'-Diaminobenzophenone611-79-0Methanone, bis(3-aminophenyl)-EINECS 210-281-3DTXSID40209994NSC 113058RefChem:90668DTXCID90132485210-281-3TUQQUUXMCKXGDI-UHFFFAOYSA-NBis(3-aminophenyl)methanoneMFCD00014774

Show more names

3,3'-DABP-Diaminobenzophenone3,3'-Carbonylbisaniline3-(3-aminobenzoyl)aniline3,3'-Diaminobenzophenone>bis(3-azanylphenyl)methanone3,3'-Diaminobenzophenone, 90+%

3,3//'-DiaminobenzophenoneCBMicro_014188Oprea1_824643SCHEMBL125621BIS-(3-AMINO-PHENYL)-METHANONEdi3-aminophenyl ketoneCS-01568963,3 inverted exclamation mark -Diaminobenzophenone

Database identifiers

CAS: 611-79-0
PubChem CID: 69145
DTXSID: DTXSID40209994
ChEMBL: CHEMBL3741783
EC Number: 210-281-3
Nikkaji: J95.527B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 69.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 150 · 150-151°C
Boiling point: 285 °C · 285°C 11mm
Density: 1.1128 · 1.1128 (rough estimate)
refractive index: 1.692 · 1.6920 (estimate)
Flash point: 285 °C/11mm · 285°C/11mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Water Solubility: Insoluble in water
form: Powder
pka: 3.59 · 3.59±0.10(Predicted)
color: Light yellow to Yellow to Orange
BRN: 2837605 · 2837605
InChIKey: TUQQUUXMCKXGDI-UHFFFAOYSA-N
CAS DataBase Reference: 611 · 611-79-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,3'-Diaminobenzophenone(611-79-0)
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 335 · H335-H315-H319-H341
Precautionary statements: 201 · P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501-P261-P280a-P304+P340-P305+P351+P338-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2922.39 · 2922.39.4500

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)

Safety data

hs_code: 2922.39.4500
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
safety_code: 26-36
Hazard statements: H335-H315-H319-H341
Precautionary statements: P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501-P261-P280a-P304+P340-P305+P351+P338-P501a