5-브로모인돌-3-아세틱산

5-Bromo-3-indoleacetic acid

HCID 96734

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 40432-84-6
표준 SMILES: O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
분자식: C10H8BrNO2
평균 분자량: 254.08 g/mol
단동위원소 질량: 252.97384

이름 및 식별자

우선 이름: 5-Bromo-3-indoleacetic acid
IUPAC: 2-(5-bromo-1H-indol-3-yl)acetic acid
현지명: 5-브로모인돌-3-아세틱산
영어명: 5-Bromoindole-3-acetic acid
분자식: C10H8BrNO2
분자량: 254.08

이름 및 동의어

5-Bromo-3-indoleacetic acidJC6F5DNA2XNSC-88145EINECS 254-917-8DTXSID90193455NSC 88145RefChem:533522DTXCID00115946254-917-840432-84-65-Bromoindole-3-acetic acid2-(5-bromo-1H-indol-3-yl)acetic acid

이름 더 보기

5-브로모인돌-3-아세틱산5-Br-IAA5-Bromoindole-3-acetic acid?New5-BROMOINDOLE-3-ACETIC ACID 99%5-Bromo-1H-indole-3-acetic acid5-Bromoindole-3-acetic acid,99%5-Bromoindole-3-acetic acid ,93%

(5-Bromo-1H-indol-3-yl)-acetic acid(5-bromo-1H-indol-3-yl)acetic acid1h-indole-3-acetic acid, 5-bromo-MFCD00005637CHEMBL824402-(5-bromoindol-3-yl)acetic acid4ojq2SX

데이터베이스 식별자

CAS: 40432-84-6
PubChem CID: 96734
DTXSID: DTXSID90193455
ChEMBL: CHEMBL82440
UNII: JC6F5DNA2X
EC Number: 254-917-8
Nikkaji: J332.419B

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 143 · 143-145 °C (lit.)
끓는 점: 466 · 466.0±30.0 °C(Predicted)
밀도: 1.6254 · 1.6254 (rough estimate)
굴절률: 1.632 · 1.6320 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.36 · 4.36±0.30(Predicted)
색상: 미색부터 베이지까지
InChI: 1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(Br)cc12

화학적 성질

OFF-WHITE TO BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 6 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.