CAS 19227-13-5 N'-Hydroxy-4-methylbenzenecarboximidamide (HCID 209113)

Overview

See also: 4-Methylbenzamide oxime (preferred).

Names & identifiers

Preferred name: N'-Hydroxy-4-methylbenzenecarboximidamide
IUPAC: N'-hydroxy-4-methylbenzenecarboximidamide
English name: 4-Methylbenzamide oxime
Molecular formula: C8H10N2O
Molecular weight: 150.18

Names & synonyms

N-hydroxy-4-methylbenzimidamide19227-13-5N'-Hydroxy-4-methylbenzenecarboximidamide923023-83-0p-ToluamidoximeN'-Hydroxy-4-methylbenzimidamideMFCD00019952Benzenecarboximidamide, N-hydroxy-4-methyl-(Z)-N'-hydroxy-4-methylbenzene-1-carboximidamide69113-24-2n'-hydroxy-4-methylbenzene-1-carboximidamiden-hydroxy-4-methylbenzenecarboximidamide

Show more names

AKOS B022751p-tolamidoximeP-TOLUAMIDEOXIMEBUTTPARK 33\11-54para-ToluamidoximeART-CHEM-BB B0227514-METHYLBENZAMIDOXIME4-METHYLBENZAMIDE OXIME4-Methylbenzamidoxime 97%

TimTec1_001836SCHEMBL102214SCHEMBL409541SCHEMBL5900818N'-hydroxy-4-methyl-benzamidineDTXSID70940888(Z)-N-hydroxy-4-methylbenzimidamideDB-044790

Database identifiers

CAS: 19227-13-5
PubChem CID: 209113
DTXSID: DTXSID70940888

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 148

Physicochemical properties

Melting point: 140 · 140-145 °C (lit.)
Boiling point: 258.1 · 258.1±33.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 0.5 mg/ml
form: A crystalline solid
pka: 6.95 · 6.95±0.69(Predicted)
color: White to off-white
InChI: 1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey: NKJXMLIWSJATEE-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)\C(N)=N/O
CAS DataBase Reference: 19227 · 19227-13-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 4870000 · XS4870000
HazardClass: IRRITANT
HS Code: 2928009090 · 2928009090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: XS4870000
hs_code: 2928009090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Description4-Methylbenzamide oxime is intended to be used as a building block in drug discovery chemistry.

UsesN-Hydroxy-4-methyl-benzenecarboximidamide is a reactant used in the preparation of naphthyridine-based polycyclic hetarenes from N-hydroxybenzamidines and alkynes.

General Description4-Methylbenzamide oxime is a benzonitrile derivative that can be prepared from 4-methylbenzonitrile and hydroxylamine hydrochloride. Its crystalline structure shows the presence of both intramolecular and intermolecular hydrogen bonds. 3-Aryl-5-trinitromethyl-1,2,4-oxadiazoles undergoes hydrolysis under acidic conditions to form 4-methylbenzamide oxime as one of the product.