N'-hydroxy-3-methylbenzimidamide

HCID 591591

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Basic information

CAS: 40067-82-1
Standard SMILES: Cc1cccc(C(N)=NO)c1
InChIKey: KJMNPGUHEUTHMR-UHFFFAOYSA-N
Molecular formula: C8H10N2O
Average molar mass: 150.18 g/mol
Monoisotopic mass: 150.07931294

Overview

See also: 3-Methylbenzamidoxime (preferred).

Names & identifiers

Preferred name: N'-hydroxy-3-methylbenzimidamide
IUPAC: N'-hydroxy-3-methylbenzenecarboximidamide
English name: N'-Hydroxy-3-methylbenzenecarboximidamide
Molecular formula: C8H10N2O
Molecular weight: 150.18

Names & synonyms

40067-82-1N'-hydroxy-3-methylbenzimidamideMFCD008332663-Methylbenzamide oximen-hydroxy-3-methylbenzimidamideN-hydroxy-3-methylbenzene-1-carboximidamideN'-hydroxy-3-methyl-benzamidineMaybridge3_007466SCHEMBL103985SCHEMBL396668SCHEMBL2305031SCHEMBL7525931

Show more names

SKL021BUTTPARK 33\11-53N'-Hydroxy-3-methylbenzenecarboximidamideN'-Hydroxy-3-methylbenzenecarboximideamideBenzenecarboximidamide, N-hydroxy-3-methyl-(E)-3-Hydroxy-2-(quinolin-2-yl)acrylaldehydeBenzenecarboximidamide, N-hydroxy-3-methyl- (9CI)N'-Hydroxy-3-methylbenzenecarboximidamide, N'-Hydroxy-3-methylbenzamidine

SCHEMBL7988618SCHEMBL29478724SCHEMBL29967222DTXSID70343693XH1334AKOS030241302SY253592DB-049520

Database identifiers

CAS: 40067-82-1
PubChem CID: 591591
DTXSID: DTXSID70343693

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: 156

Physicochemical properties

Melting point: 82 · 82-87 °C(lit.)
Boiling point: 271.3 · 271.3±33.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
solubility: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 10 mg/ml; PBS (pH 7.2): 0.3 mg/ml
form: A crystalline solid
pka: 7.04 · 7.04±0.69(Predicted)
InChI: InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey: KJMNPGUHEUTHMR-UHFFFAOYSA-N
SMILES: C1(C(NO)=N)=CC=CC(C)=C1
CAS DataBase Reference: 40067 · 40067-82-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Harmful
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
hs_code: 2928009090
risk_code: 36/37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

UsesN''-Hydroxy-3-methylbenzenecarboximidamide

Suppliers45 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海励氟邦生物科技有限公司13301893819

河南赢创生物科技有限公司16650615803 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

2 records

New reaction record

HRID 557996As productuspto-grants-2011_11

HRID 1174481As productuspto-grants-2010_11

Compound notes

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