기본 정보
- CAS
17826-04-9- 표준 SMILES
O=Cc1c[nH]c2cc(Br)ccc12- InChIKey
WCCLQCBKBPTODV-UHFFFAOYSA-N- 분자식
- C9H6BrNO
- 평균 분자량
- 224.05 g/mol
- 단동위원소 질량
- 222.96328
이름 및 식별자
- 우선 이름
- 6-Bromoindole-3-carbaldehyde
- IUPAC
- 6-bromo-1H-indole-3-carbaldehyde
- 현지명
- 6-브로모인돌-3-카복스알데히드
- 영어명
- 6-Bromoindole-3-carboxaldehyde
- 분자식
- C9H6BrNO
- 분자량
- 224.05
이름 및 동의어
6-bromoindole-3-carbaldehydeRefChem:1043326-Bromo-1H-indole-3-carbaldehyde17826-04-96-Bromoindole-3-carboxaldehyde1H-Indole-3-carboxaldehyde, 6-bromo-6-Bromo-3-formylindoleMFCD00792689CHEMBL33582296-bromo-1H-indol-3-carbaldehyde6-Bromoindole-3-carboxaldehyde, 97%CS-W013077
이름 더 보기
6-브로모인돌-3-카복스알데히드6-broMo-3-carboxaldehyde6-BROMO-3-FORMYL-1H-INDOLE6-Bromoindole-3-carboxaldehyde >6-BROMO-1H-INDOLE-3-CARBOXALDEHYDE6-Aminoindole-3-carboxaldehyde Factory6-Bromo-1H-indole-3-carbaldehyde, 6-Bromo-3-formylindole
AB07122AC-18164SY017962Z916010012Methyl 7-benzyloxyindole-2-carboxylateMFCD0079orb2940310SCHEMBL1081911
데이터베이스 식별자
- CAS
17826-04-9- PubChem CID
- 2794830
- DTXSID
DTXSID10383452- ChEMBL
CHEMBL3358229- ChEBI
CHEBI:206959- EC Number
- 627-477-3
- Nikkaji
- J1.461.143F
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 32.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 185
물리화학적 성질
- 녹는점
- 202 · 202-206 °C
- 끓는 점
- 395.6 · 395.6±22.0 °C(Predicted)
- 밀도
- 1.727 · 1.727±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 14.57 · 14.57±0.30(Predicted)
- 물리적 상태
- 고체
- 색상
- 밝은 노란색에서 갈색까지
- InChI
- 1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
- InChIKey
- WCCLQCBKBPTODV-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1c[nH]c2cc(Br)ccc12
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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, 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 42 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 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
안전 데이터
- wgk
- 3
- ridadr
- UN2811
- HS 번호
- 29339900
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-36/37/39-22
- 위험 등급
- 6.1
- 위험 참고 사항
- Harmful
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도6-Bromoindole-3-carboxaldehyde, also known as 6-Bromo-1H-indole-3-carbaldehyde, is a halogenated reagent used in the synthesis of indoles and their derivatives. It is also a biochemical reagent used in life science related research.
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