2-(Aminomethyl)aniline

HCID 178096CAS 4403-69-4

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Grundinformationen

Standard-SMILES: NCc1ccccc1N
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
Summenformel: C7H10N2
Durchschnittliche Molmasse: 122,17 g/mol
Monoisotopische Masse: 122,08439832

Namen und Bezeichner

Bevorzugter Name: 2-(Aminomethyl)aniline
IUPAC: 2-(aminomethyl)aniline
Englischer Name: 2-Aminobenzylamine
Summenformel: C7H10N2
Molmasse: 122.17

Namen und Synonyme

2-(Aminomethyl)aniline4403-69-4DTXSID20276644RefChem:459588DTXCID80227899629-511-2InChI=1/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2-Aminobenzylamine2-aminobenzyl amine2-aminomethyl-phenylamineBenzenemethanamine, 2-amino-MFCD00075408

Weitere Namen anzeigen

AminobenzylamineAlbb-006006AKOS AUF2060RARECHEM AL BW 01012-AMinobenzylaMine 98%2-Aminobenzylamine >ALPHA-AMINO-O-TOLUIDINE

2-amino-benzylamine2-aminomethylphenylamine2-Aminobenzylamine, 98%2-aminobenzylamine dihydrochlorideEN300-17918F209392-aminomethylanilinealpha-Amino-o-toluidine

Datenbank-Bezeichner

CAS: 4403-69-4
PubChem CID: 178096
DTXSID: DTXSID20276644
EC Number: 629-511-2
Nikkaji: J80.819I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 52 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 83

Physikochemische Eigenschaften

Schmelzpunkt: 58 · 58-61 °C (lit.)
Siedepunkt: 98 °C · 98 °C / 1.5mmHg
Dichte: 1.0343 · 1.0343 (rough estimate)
Brechungsindex: 1.5103 · 1.5103 (estimate)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 9.6 · 9.60±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
SMILES: NCc1ccccc1N
CAS Datenbank: 4403 · 4403-69-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenemethanamine, 2-amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3259 8/PG 2
hs_code: 2921.59.8090
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Aminobenzylamine may be used:in the synthesis of 1,2,3,4-tetrahydroquinazoline oxime, via condensation reaction with 2-(naphthalen-2-yl)-2-oxoacetaldehyde oxime in the synthesis of alkyl 5H-1,4-benzodiazepine-3-carboxylatesto modify the phosphate groups on phosphoserine peptides