2-브로모-4-이소프로필아닐린

2-Bromo-4-isopropylaniline

HCID 521337CAS 51605-97-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)c1ccc(N)c(Br)c1
InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N
분자식: C9H12BrN
평균 분자량: 214.1 g/mol
단동위원소 질량: 213.01531

이름 및 식별자

우선 이름: 2-Bromo-4-isopropylaniline
IUPAC: 2-bromo-4-propan-2-ylaniline
현지명: 2-브로모-4-이소프로필아닐린
영어명: 2-Bromo-4-isopropylaniline
분자식: C9H12BrN
분자량: 214.1

이름 및 동의어

2-Bromo-4-isopropylaniline51605-97-1DTXSID70334622RefChem:85733DTXCID80285712674-067-5WEMDUNBELVTSRP-UHFFFAOYSA-NBenzenamine, 2-bromo-4-(1-methylethyl)-MFCD000515852-bromo-4-propan-2-ylaniline2-bromo-4-(propan-2-yl)aniline2-bromo-4-isopropyl aniline

이름 더 보기

2-브로모-4-이소프로필아닐린2-Bromo-4-isopropyL4-Isopropyl-2-bromoaniline2-Bromo-4-(prop-2-yl)aniline2-Bromo-4-isopropylaniline >2-Bromo-4-isopropylbenzenamine2-(4Amino-3bromophenyl)propane2-BROMO-4-ISOPROPYL-PHENYLAMINE2-bromo-4-isopropylbenzeneamine

SCHEMBL8405442-bromo-4-(2-propyl)aniline2-bromo-4-(1-methylethyl)anilineBCA60597AKOS0158351372-Bromo-4-isopropylaniline, AldrichCPRAS-40499SY017092

데이터베이스 식별자

CAS: 51605-97-1
PubChem CID: 521337
DTXSID: DTXSID70334622
EC Number: 674-067-5
Nikkaji: J1.096.562D

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 125

물리화학적 성질

끓는 점: 116 °C · 116 °C
밀도: 1.35 · 1.35
굴절률: 1.575 to · 1.5750 to 1.5790
인화점: 116 · 116-118°C/3mm
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 2.94 · 2.94±0.10(Predicted)
물리적 상태: 투명한 액체
색상: 무색~황색
Specific Gravity: 1.35 · 1.35
수용성: 디옥산 및 에톡시에탄올과 혼합 가능. 물과 섞이지 않습니다.
BRN: 2638470 · 2638470
InChI: InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C(C)C)C=C1Br

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (12.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (87.5%): 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 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (37.5%): 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 8 reports by companies from 5 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 (87.5%)；Acute Tox. 4 (87.5%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (87.5%)；STOT SE 3 (37.5%)

안전 데이터

ridadr: UN2810
HS 번호: 2921420090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
포장분류: III
위험 등급: 6.1

화학 및 산업

응용 분야 · 1건

용도2-Bromo-4-isopropylaniline is involved in the preparation of 4-(5-aryl-1, 2, 3, 6-tetrahydropyridino) pyrimidine derivatives and 4-substituted-2-anilinopyrimidine derivatives, which find application as corticotropin releasing factor (CRF) antagonists.