1,2,3,4-테트라하이드로-벤조[b]아제핀-5-온

1,2,3,4-Tetrahydro-benzo(b)azepin-5-one

HCID 294788CAS 1127-74-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCCNc2ccccc21
InChIKey: NKRKBYFBKLDCFB-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one
IUPAC: 1,2,3,4-tetrahydro-1-benzazepin-5-one
현지명: 1,2,3,4-테트라하이드로-벤조[b]아제핀-5-온
영어명: 1,2,3,4-Tetrahydro-benzo[b]azepin-5-one
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

1,2,3,4-Tetrahydro-benzo[b]azepin-5-one1,2,3,4-Tetrahydro-benzo(b)azepin-5-oneRefChem:410549672-555-21127-74-81,2,3,4-tetrahydrobenzo[b]azepin-5-one1,2,3,4-tetrahydro-1-benzazepin-5-one1,2,3,4-Tetrahydrobenzoazepine-5-one1,2,3,4-Tetrahydro-5H-1-benzazepin-5-one3,4-dihydro-1H-benzo[b]azepin-5(2H)-one2,3,4,5-tetrahydro-1H-1-benzazepin-5-oneMFCD03426404

이름 더 보기

1,2,3,4-테트라하이드로-벤조[b]아제핀-5-온Tovaptan impurity 131,2,3,4-tetrahydrobenzo[b]azepin-5-tone

5-oxo-2,3,4,5-tetrahydro-1H-benzazepine1234-Tetrahydrobenzo[b]azepin-5-one5H-1-BENZAZEPIN-5-ONE, 1,2,3,4-TETRAHYDRO-NSC1638361,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one3-Azabenzocyclohepten-7-onePU4T97G5YFSCHEMBL641073

데이터베이스 식별자

CAS: 1127-74-8
PubChem CID: 294788
DTXSID: DTXSID90303976
UNII: PU4T97G5YF
EC Number: 672-555-2
Nikkaji: J1.644.017E

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 179

물리화학적 성질

끓는 점: 314.6 · 314.6±12.0 °C(Predicted)
밀도: 1.1 · 1.100±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 3.05 · 3.05±0.20(Predicted)
물리적 상태: 가루
색상: 흰색에서 밝은 녹색까지
InChI: InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,11H,3,6-7H2
InChIKey: NKRKBYFBKLDCFB-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2C(=O)CCC1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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 3 reports by companies from 3 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.