基本情報
- 標準SMILES
CCC(=O)c1ccc(O)cc1- InChIKey
RARSHUDCJQSEFJ-UHFFFAOYSA-N- 分子式
- C9H10O2
- 平均分子量
- 150.17 g/mol
- 単同位体質量
- 150.06807956
概要
P-Hydroxypropiophenone is a member of acetophenones.
名称と識別子
- 優先名称
- 4'-Hydroxypropiophenone
- IUPAC
- 1-(4-hydroxyphenyl)propan-1-one
- 現地名
- 4'-ヒドロキシプロピオフェノン
- 英語名
- 4'-Hydroxypropiophenone
- 分子式
- C9H10O2
- 分子量
- 150.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
70-70-2- PubChem CID
- 6271
- DTXSID
DTXSID8023426- ChEMBL
CHEMBL312311- ChEBI
CHEBI:32352- UNII
- X9952001TG
- EC Number
- 200-743-2
- Nikkaji
- J4.879H
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 37.3 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
- 11
- 形式電荷
- 0
- 複雑度
- 134
物理化学的性質
- 融点
- 36 · 36-38 °C(lit.)
- 沸点
- 152 · 152-154 °C26 mm Hg(lit.)
- 比重(密度)
- 1.09 g/cm3 · 1.09 g/cm3 (20℃)
- 屈折率
- 1.536 · 1.5360 (estimate)
- FEMA
- 2005 · 2005 | ACETANISOLE
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
- 酸解離定数(Pka)
- 8.87 · 8.87±0.26(Predicted)
- 外見
- 個体
- 色
- 白い
- 水溶解度
- 0.34 g/l · 0.34g/l (15℃)
- Merck
- 14 · 14,7044
- BRN
- 907511 · 907511
- InChI
- 1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
- InChIKey
- RARSHUDCJQSEFJ-UHFFFAOYSA-N
- SMILES
- CCC(=O)c1ccc(O)cc1
- LogP
- 2.03 · 2.030
- CAS データベース
- 70 · 70-70-2(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Propanone, 1-(4-hydroxyphenyl)-(70-70-2)
- EPAの化学物質情報
- 1 · 1-Propanone, 1-(4-hydroxyphenyl)- (70-70-2)
化学的性質
化学的特性white powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.
Warning
H315 (95.8%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UH1925000
- 毒性
- LD50 orally in Rabbit: 11800 mg/kg
- hs_code
- 29145000
- risk_code
- 36/37/38
- 化審法
- (9)-2077
- hazard_code
- Xn,Xi
- safety_code
- 37-24/25-36-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用Intermediates of Liquid Crystals
調製方法
製造方法Preparation by Fries rearrangement of phenyl propionatewith aluminium chloride in refluxing carbon disulfide then at 130–150° for 2–3 h after solvent elimination (45–50%)with aluminium chloride in nitrobenzene at 50° for 18 h (72%) or at 20° for 48 h (60%) with aluminium chloride in nitromethane at 20° for 7–8 days (80%) with aluminium chloride in chlorobenzene using microwave irradiation for 3 min at 106° (62%) with aluminium chloride in ethylene dichloride at 95° for 5 h or in heptane at 80–90° for 7 h (36%), in benzene or in tetrachloroethane at 80°; with aluminium chloride in the presence of propionyl chloride at 50–60° for 6 h (49%)with aluminium chloride without solvent at 50° for 10 h with titanium tetrachloride in nitromethane at 20° for 7 days (56%) or without solvent at 50° for 10 h (39%) with polyphosphoric acid at 100° (61%) with boron trifluoride at 50° for 3 h (46%) with stannic chloride at 50° for 3 h (10%).
純化方法4'-Hydroxypropiophenone [70-70-2] M 150.2, m 149o, b 140-145o/0.5mm, 8.05. Crystallise the phenone from H2O (m 149.8-150.2o) or EtOH (m 147o). The benzoyl derivative has m 117o, and the semicarbazone has m 183o (EtOH). [Beilstein 8 H 102, 8 II 104, 8 III 379.]
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