基本情報
- 標準SMILES
Nc1ccc(Oc2ccccc2)cc1- InChIKey
WOYZXEVUWXQVNV-UHFFFAOYSA-N- 分子式
- C12H11NO
- 平均分子量
- 185.22 g/mol
- 単同位体質量
- 185.08406397
名称と識別子
- 優先名称
- (4-Aminophenoxy)benzene
- IUPAC
- 4-phenoxyaniline
- 現地名
- 4-フェノキシアニリン
- 英語名
- 4-Phenoxyaniline
- 分子式
- C12H11NO
- 分子量
- 185.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
139-59-3- PubChem CID
- 8764
- DTXSID
DTXSID8059687- ChEMBL
CHEMBL249550- UNII
- 44P7PAW368
- EC Number
- 205-367-2
- Nikkaji
- J33.852D
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 35.3 Ų
- 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
- 14
- 形式電荷
- 0
- 複雑度
- 158
物理化学的性質
- 融点
- 82 · 82-84 °C(lit.)
- 沸点
- 140 °C · 140 °C (2.2503 mmHg)
- 比重(密度)
- 1.0936 · 1.0936 (rough estimate)
- 屈折率
- 1.53 · 1.5300 (estimate)
- 貯蔵温度
- RT, protect from light
- 外見
- 結晶フレークまたは粉末
- 酸解離定数(Pka)
- 4.75 · 4.75±0.10(Predicted)
- 色
- 褐色から緑褐色
- 水溶解度
- 1 g/L · < 1 g/L (20 °C)
- BRN
- 777708 · 777708
- InChI
- InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
- InChIKey
- WOYZXEVUWXQVNV-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(OC2=CC=CC=C2)C=C1
- CAS データベース
- 139 · 139-59-3(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzenamine, 4-phenoxy-(139-59-3)
- EPAの化学物質情報
- 4 · Benzenamine, 4-phenoxy- (139-59-3)
化学的性質
化学的特性brown to green-brown crystalline flakes or powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (89.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (14.6%): Suspected of causing genetic defects [Warning Germ cell mutagenicity];H400 (12.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (12.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 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
安全データ
- F
- 9
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY7930000
- 毒性
- skn-rbt 500 mg/24H MLD 28ZPAK -,119,72
- hs_code
- 29222990
- risk_code
- 22-36/37/38-43-68-50/53
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-61-45-24
- hazard_class
- 9
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
調製方法
純化方法Crystallise 4-phenoxyaniline from water. [Beilstein 13 IV 1020.]
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