DL-알파-(메틸라미노메틸)벤질알코올

N-Methylphenylethanolamine

HCID 913CAS 6589-55-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CNCC(O)c1ccccc1
InChIKey: ZCTYHONEGJTYQV-UHFFFAOYSA-N
분자식: C9H13NO
평균 분자량: 151.21 g/mol
단동위원소 질량: 151.09971404

이름 및 식별자

우선 이름: N-Methylphenylethanolamine
IUPAC: 2-(methylamino)-1-phenylethanol
영어명: DL-alpha-(Methylaminomethyl)benzyl alcohol
분자식: C9H13NO
분자량: 151.21

이름 및 동의어

N-methylphenylethanolamine2-(methylamino)-1-phenylethan-1-ol68579-60-2(+-)-alpha-((Methylamino)methyl)benzenemethanolBenzyl alcohol, alpha-((methylamino)methyl)-, dl-U7B63FX8CHCHEBI:16913MPEOARefChem:830763N-methylphenylethanolamine hydrochloride2-(Methylamino)-1-phenylethanol6589-55-5

이름 더 보기

HALOSTACHINEwin5529-2HalogetonGlomeratusAlkaloid2-(methylamino)-1-phenyl-ethanoalpha-(methylamino)benzylalcoholα-(methylaminomethyl)benzyl alcohol±-(Methylaminomethyl)benzyl alcohol

(+-)-Halostachinedl-alpha-(Methylaminomethyl)benzyl alcohol2-Methylamino-1-phenyl-ethanolalpha-(Methylaminomethyl)benzyl alcohol2-Methylamino-1-phenylethanol(+/-)-halostachineMFCD00004506dl-Halostachine

데이터베이스 식별자

CAS: 6589-55-5、68579-60-2
PubChem CID: 913
DTXSID: DTXSID90988242
ChEBI: CHEBI:16913
UNII: U7B63FX8CH
EC Number: 229-525-5
Nikkaji: J41.847A

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 99

실험 및 물리화학적 성질

Melting Point74 - 76 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 74 · 74-76 °C (lit.)
끓는 점: 132 · 132-133 °C(Press: 15 Torr)
밀도: 1.02 g/cm3 · 1.02 g/cm3(Temp: 0 °C)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 얇은 바늘 모양의 결정체
산도 계수 (pKa): 14.03 · 14.03±0.20(Predicted)
색상: 하얀색
Merck: 14 · 14,4601
BRN: 1072841 · 1072841
안정성: 안정적인. 산, 산 염화물, 산 무수물, 산화제와 호환되지 않습니다.
InChI: InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChIKey: ZCTYHONEGJTYQV-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(O)CNC

화학적 성질

white crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (90.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (11.4%)；Acute Tox. 4 (90.9%)；STOT SE 3 (11.4%)

안전 데이터

wgk: 3
rtecs: DO9625000
HS 번호: 29221985
risk_code: 20/22
hazard_code: Xn
safety_code: 36
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도α-(Methylaminomethyl)benzyl alcohol was used in the synthesis of 1,4-disubstituted-2,3,4,5-tetrahydro-1H-3-benzazepines. It was also used as internal standard during determination of pseudoephedrine and phenylpropanolamine urine concentrations by HPLC.

일반 설명α-(Methylaminomethyl)benzyl alcohol is a potential substrate for studies involving phenylethanolamine-N-methyltransferase.