CAS 622-15-1 N,N'-Diphenylformamidine (HCID 94888)

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Basic information

CAS: 622-15-1
Standard SMILES: C(=Nc1ccccc1)Nc1ccccc1
InChIKey: ZQUVDXMUKIVNOW-UHFFFAOYSA-N
Molecular formula: C13H12N2
Average molar mass: 196.25 g/mol
Monoisotopic mass: 196.10004839

Names & identifiers

Preferred name: N,N'-Diphenylformamidine
IUPAC: N,N'-diphenylmethanimidamide
English name: N,N'-Diphenylformamidine
Molecular formula: C13H12N2
Molecular weight: 196.25

Names & synonyms

N,N'-DiphenylformamidineN,N'-DiphenylmethanimidamideMethanimidamide, N,N'-diphenyl-N,N'-DiphenylformamideneN,N'-DiphenymethanimidamideEINECS 210-720-9AI3-01807NSC 6789DTXSID8060745RefChem:161024DTXCID1043257Formamidine, N,N'-diphenyl-(6CI,7CI,8CI)

Show more names

DIPHENYLFORMAMIDINELABOTEST-BB LTBB000577N’N-Diphenylformamidinen,n’-diphenyl-formamidinn,n’-diphenylformamidenen,n′-diphenylformamidineN1,N2-diphenylformamidine

210-720-9ZQUVDXMUKIVNOW-UHFFFAOYSA-N622-15-1N,N'-Diphenylformimidamide(E)-N,N'-diphenylformimidamideMFCD00003026Formamidine, N,N'-diphenyl-148651-26-7

Database identifiers

CAS: 622-15-1
PubChem CID: 94888
DTXSID: DTXSID8060745
UNII: 8KKX998CU5
EC Number: 210-720-9
Nikkaji: J3.734.572E、J37.751A

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 24.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 189

Experimental & physicochemical properties

Kovats Retention Index1933

Physicochemical properties

Melting point: 136 · 136-139 °C(lit.)
Boiling point: 323.14 °C · 323.14°C (rough estimate)
Density: 1.1265 · 1.1265 (rough estimate)
refractive index: 1.5014 · 1.5014 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Crystalline Powder or Crystals
pka: 7.7 · 7.70±0.10(Predicted)
color: White to yellow to beige
Sensitive: Moisture Sensitive
BRN: 511953 · 511953
InChI: 1S/C13H12N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-11H,(H,14,15)
InChIKey

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (57.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (57.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (57.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (57.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F: 10-21
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: PB7705000
hs_code: 29215900
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationMethanimidamide, N,N'-diphenyl-: ACTIVE

Applications · 3 items

UsesN,N''-Diphenylformamidine is used in the preparation of polyfluoro benzoxazole polymethine dyes which are used as fluorescent labels for biomolecules.

UsesN,N′-Diphenylformamidine was used in the microwave-assisted synthesis of 5-aminopyrazol-4-yl ketones. It was also used in the preparation of monomethine dyes containing imide functional groups.

General DescriptionN,N′-Diphenylformamidine is an N,N-disubstituted formamide and it forms adducts with phosgeneand oxalyl chloride.