기본 정보
- CAS
17680-54-5- 표준 SMILES
Brc1ccc2c(c1)C=NCC2- InChIKey
YQQLGLRTMLGKDQ-UHFFFAOYSA-N- 분자식
- C9H8BrN
- 평균 분자량
- 210.07 g/mol
- 단동위원소 질량
- 208.98401
이름 및 식별자
- 우선 이름
- 7-Bromo-3,4-dihydroisoquinoline
- IUPAC
- 7-bromo-3,4-dihydroisoquinoline
- 영어명
- 7-Bromo-3,4-dihydroisoquinoline
- 분자식
- C9H8BrN
- 분자량
- 210.07
이름 및 동의어
7-bromo-3,4-dihydroisoquinoline17680-54-5SCHEMBL6161601SCHEMBL30782257YQQLGLRTMLGKDQ-UHFFFAOYSA-NAT22654DB-0651657-Bromo-3,4-dihydroisoquinoline, 98.5-100% (GC)7-bromodihydroisoquinolineIsoquinoline, 7-bromo-3,4-dihydro-7-Bromo-3,4-dihydroisoquinoline 98.5-100% (GC)
데이터베이스 식별자
- CAS
17680-54-5- PubChem CID
- 12000034
- EC Number
- 806-186-7
- Nikkaji
- J2.995.147K
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 12.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 167
물리화학적 성질
- 끓는 점
- 292.3 · 292.3±40.0 °C(Predicted)
- 밀도
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 4.49 · 4.49±0.20(Predicted)
- BRN
- 1238319 · 1238319
- InChI
- 1S/C9H8BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5-6H,3-4H2
- InChIKey
- YQQLGLRTMLGKDQ-UHFFFAOYSA-N
- SMILES
- BrC1=CC=C2C(C=NCC2)=C1
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Carc. 2 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 22-24-36/38-40
- hazard_code
- T
- safety_code
- 26-36/37-45
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
공급사5 곳
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
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