3(or 4)-메틸벤젠-1,2-다이아민

2-(Aminomethyl)aniline

HCID 178096CAS 4403-69-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NCc1ccccc1N
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
분자식: C7H10N2
평균 분자량: 122.17 g/mol
단동위원소 질량: 122.08439832

이름 및 식별자

우선 이름: 2-(Aminomethyl)aniline
IUPAC: 2-(aminomethyl)aniline
현지명: 3(or 4)-메틸벤젠-1,2-다이아민
영어명: 2-Aminobenzylamine
분자식: C7H10N2
분자량: 122.17

이름 및 동의어

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

이름 더 보기

3(or4)-메틸벤젠-1,2-다이아민AminobenzylamineAlbb-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 52 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 83

물리화학적 성질

녹는점: 58 · 58-61 °C (lit.)
끓는 점: 98 °C · 98 °C / 1.5mmHg
밀도: 1.0343 · 1.0343 (rough estimate)
굴절률: 1.5103 · 1.5103 (estimate)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
산도 계수 (pKa): 9.6 · 9.60±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
InChI: 1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2
InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N
SMILES: NCc1ccccc1N

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
ridadr: UN 3259 8/PG 2
HS 번호: 2921.59.8090
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도2-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

일반 설명2-Aminobenzylamine undergoes three-component cyclisation reactions with methyl 3,3,3-trifluoropyruvate, 2-aminobenzylamine and oxo compounds to afford regio- and stereoisomers of tetrahydropyrroloquinazolinones.