4-イソプロポキシアニリン

4-Isopropoxyaniline

HCID 82112

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7664-66-6
標準SMILES: CC(C)Oc1ccc(N)cc1
InChIKey: MLNFMFAMNBGAQT-UHFFFAOYSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: 4-Isopropoxyaniline
IUPAC: 4-propan-2-yloxyaniline
現地名: 4-イソプロポキシアニリン
英語名: 4-Isopropoxyaniline
分子式: C9H13NO
分子量: 151.21

名称と別名

4-Isopropoxyaniline7664-66-6EINECS 231-636-94-(1-Methylethoxy)benzenamineDTXSID90227461RefChem:524315DTXCID90149952231-636-94-(propan-2-yloxy)anilinep-Isopropoxyaniline4-propan-2-yloxyanilineBenzenamine, 4-(1-methylethoxy)-

名称をさらに表示

4-イソプロポキシアニリンp-イソプロポキシアニリン4-(プロパン-2-イルオキシ)アニリンAKOS BBB/094AKOS BC-25694-isopropoxyanlineTIMTEC-BB SBB0103304-ISOPROPOXYLANILINETandutinib Impurity 44-Isopropoxyaniline>

MFCD000591884-isopropoxy-aniline4-(methylethoxy)phenylamine4-[(1-Methylethyl)oxy]aniline4-IsopropoxybenzenamineSB405234-isopropyloxyaniline4-Isopropoxy-phenylamine

データベース識別子

CAS: 7664-66-6
PubChem CID: 82112
DTXSID: DTXSID90227461
EC Number: 231-636-9
Nikkaji: J208.654I

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 106

物理化学的性質

融点: 244 °C · 244 °C (decomp)
沸点: 95 °C · 95°C 0,4mm
比重(密度): 1.03 · 1.03
屈折率: 1.543 · 1.5430-1.5470
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: clear liquid
酸解離定数(Pka): 6.15 · 6.15±0.10(Predicted)
色: Colorless to Red to Green
LogP: 1.62 · 1.620 (est)
CAS データベース: 7664 · 7664-66-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

安全データ

hs_code: 29214200
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-Isopropoxyaniline is an aniline derivative used as a raw material or intermediate component in organic synthesis. It can be used in the preparation of pyrimidines and their derivatives. Anilines are toxic to humans and can cause strong skin and eye irritation on contact or ingestion, as well as some damage to the liver and kidneys.