2-ブロモ-4-イソプロピルアニリン

2-Bromo-4-isopropylaniline

HCID 521337CAS 51605-97-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)c1ccc(N)c(Br)c1
InChIKey: WEMDUNBELVTSRP-UHFFFAOYSA-N
分子式: C9H12BrN
平均分子量: 214.1 g/mol
単同位体質量: 213.01531

名称と識別子

優先名称: 2-Bromo-4-isopropylaniline
IUPAC: 2-bromo-4-propan-2-ylaniline
現地名: 2-ブロモ-4-イソプロピルアニリン
英語名: 2-Bromo-4-isopropylaniline
分子式: C9H12BrN
分子量: 214.1

名称と別名

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

名称をさらに表示

2-ブロモ-4-イソプロピルアニリン2-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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.1
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 125

物理化学的性質

沸点: 116 °C · 116 °C
比重(密度): 1.35 · 1.35
屈折率: 1.575 to · 1.5750 to 1.5790
闪点: 116 · 116-118°C/3mm
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 2.94 · 2.94±0.10(Predicted)
外見: clear liquid
色: Colorless to Yellow
比重: 1.35 · 1.35
水溶解度: ジオキサン、エトキシエタノールと混和します。水と混和しない。
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
CAS データベース: 51605 · 51605-97-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

ridadr: UN2810
hs_code: 2921420090
risk_code: 36/37/38-22
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III

化学と産業

応用分野 · 1 件

使用2-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.