(S)-(-)-N,ALPHA-디메틸벤질아민

(S)-(-)-N,alpha-Dimethylbenzylamine

HCID 2060073CAS 19131-99-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN[C@@H](C)c1ccccc1
InChIKey: RCSSHZGQHHEHPZ-QMMMGPOBSA-N
분자식: C9H13N
평균 분자량: 135.21 g/mol
단동위원소 질량: 135.10479942

개요

(S)-(-)-N,alpha-Dimethylbenzylamine is an aralkylamine.

이름 및 식별자

우선 이름: (S)-(-)-N,alpha-Dimethylbenzylamine
IUPAC: (1S)-N-methyl-1-phenylethanamine
현지명: (S)-(-)-N,ALPHA-디메틸벤질아민
영어명: (S)-(-)-N,alpha-dimethylbenzylamine
분자식: C9H13N
분자량: 135.21

이름 및 동의어

(S)-(-)-N,alpha-DimethylbenzylamineRefChem:407712606-240-819131-99-8(S)-(-)-N-Methyl-1-phenylethylamine(S)-N-Methyl-1-phenylethanamine(1S)-N-methyl-1-phenylethanamine(S)-N,alpha-dimethylbenzylamine(S)-N-Methyl-1- phenylethylamineMFCD00067113N-Methyl-1-phenylethylamine, (S)-4MU17YEN7Y

이름 더 보기

(S)-(-)-N,ALPHA-디메틸벤질아민(S)-N-methyl-1-phenylethan-1-amineN-Methyl-1-phenylethanamine(S)-N,α-Dimethylbenzylamine(S)-N-methyl-phenylethyl-amine(S)-(-)-N,A-DIMETHYLBENZYLAMINE(s)-(-)-n,α-dimethylbenzylamine(S)-(-0-N,α-DIMETHYLBENZYLAMINEN-Methyl-(S)-α-phenylethylamine

CHEMBL1907958n-methyl-(s)-1-phenylethylamine(1S)-N-methyl-1-phenyl-ethanamineN-Methyl-N-((1S)-1-phenylethyl)aminemethyl[(1S)-1-phenylethyl]amineN-methyl-N-[(1S)-1-phenylethyl]amine(s)-n-methyl-1-phenylethylamine(S)-(-)-N,|A-Dimethylbenzylamine

데이터베이스 식별자

CAS: 19131-99-8
PubChem CID: 2060073
DTXSID: DTXSID40366137
ChEMBL: CHEMBL1907958
ChEBI: CHEBI:230020
UNII: 4MU17YEN7Y
EC Number: 606-240-8
Nikkaji: J57.032J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 12 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 84.7

물리화학적 성질

녹는점: 116 °C · 116°C (estimate)
끓는 점: 74 · 74-76 °C11 mm Hg(lit.)
밀도: 0.928 g/mL · 0.928 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.512(lit.)
인화점: 143 °F · 143 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 9.77 · 9.77±0.10(Predicted)
색상: 무색 내지 거의 무색
BRN: 1446867 · 1446867
InChI: 1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1
InChIKey: RCSSHZGQHHEHPZ-QMMMGPOBSA-N
SMILES: CN[C@@H](C)c1ccccc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 2619 8/PG 2
HS 번호: 29214990
risk_code: 20/21/22-34
hazard_code: C
safety_code: 26-36-45
위험 등급: IRRITANT
F 고인화성물질: 10-23
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도Used to make asymmetric organometallic catalysts (e.g., for conjugate additions to enones).

일반 설명(S)-(-)-N,a-Dimethylbenzylamine may be used along with benzaldehyde in the Mannich-type aminoalkylation of 2-naphthol to form 1-((S)-phenyl(((1′S)-1′-phenylethyl)methylamino)methyl)-2-naphthol. This optically active tertiary aminonaphthol can catalyze the enantioselective alkenylation of various aldehyde to generate chiral (E)- allyl alcohols.