CAS 40312-14-9 N-Hydroxy-2-methyl-benzamidine (HCID 3098087)

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Basic information

CAS: 40312-14-9
Standard SMILES: Cc1ccccc1C(N)=NO
InChIKey: UAKAWWHOQNNATR-UHFFFAOYSA-N
Molecular formula: C8H10N2O
Average molar mass: 150.18 g/mol

Overview

See also: N'-hydroxy-2-methylbenzene-1-carboximidamide (preferred).

Names & identifiers

Preferred name: N-Hydroxy-2-methyl-benzamidine
IUPAC: N'-hydroxy-2-methylbenzenecarboximidamide
English name: N-Hydroxy-2-methyl-benzamidine
Molecular formula: C8H10N2O
Molecular weight: 150.18

Names & synonyms

40312-14-9N-Hydroxy-2-methyl-benzamidine2-methyl BenzamideoximeN-Hydroxy-2-methylbenzenecarboximidamideN-hydroxy-2-methylbenzene-1-carboximidamideo-TolylamidoximeMethylbenzamide OximeEnamine_005069SCHEMBL101690SCHEMBL643728N'-hydroxy-2-methylbenzamidineSCHEMBL30605712

Show more names

2-Methylbenzamide oximeN-Hydroxy-2-methylbenzamidineN-Hydroxy-2-methylbenzimidamide(E)-N'-Hydroxy-2-methylbenzimidamide(Z)-N'-hydroxy-2-methylbenzimidamideN'-hydroxy-2-methylbenzenecarboximidamideN'-hydroxy-2-methyl-benzenecarboximidamideBenzenecarboximidamide, N-hydroxy-2-methyl-Benzenecarboximidamide, N-hydroxy-2-methyl- (9CI)

N'-hydroxy-2-methyl-benzamidineGSB15696AKOS030252972DA-06115DB-130466benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-

Database identifiers

Properties

Computed structural properties

XLogP: 1
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: 144 · 144-148 °C
Boiling point: 265.2 · 265.2±33.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 10 mg/ml; PBS (pH 7.2): 0.2 mg/ml
form: A crystalline solid
pka: 6.85 · 6.85±0.69(Predicted)
InChI: 1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey: UAKAWWHOQNNATR-UHFFFAOYSA-N
SMILES: Cc1ccccc1\C(N)=N/O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (90.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90.5%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29252900
risk_code: 25-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-39-45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310