基本情報
- 標準SMILES
COc1cccc(Cl)c1- InChIKey
YUKILTJWFRTXGB-UHFFFAOYSA-N- 分子式
- C7H7ClO
- 平均分子量
- 142.58 g/mol
- 単同位体質量
- 142.0185425
名称と識別子
- 優先名称
- 3-Chloroanisole
- IUPAC
- 1-chloro-3-methoxybenzene
- 現地名
- 3-クロロアニソール
- 英語名
- 3-Chloroanisole
- 分子式
- C7H7ClO
- 分子量
- 142.58
名称と別名
名称をさらに表示
データベース識別子
- CAS
2845-89-8- PubChem CID
- 17833
- DTXSID
DTXSID7062667- UNII
- HQ8W659XSK
- EC Number
- 220-642-7
- Nikkaji
- J5.167E
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 9.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 85
実験および物理化学的性質
Kovats Retention Index
1072;1081;1084;1080;1085;1092;1068
1110.8;1126
1582;1588;1604;1618;1623;1628
物理化学的性質
- 融点
- 25 °C · 25°C
- 沸点
- 193 °C · 193 °C (lit.)
- 比重(密度)
- 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.536(lit.)
- 闪点
- 164 °F · 164 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 235 mg/l · 235mg/l
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 比重
- 1.164 · 1.164
- 水溶解度
- 15 g/L · 15g/L(25℃)
- BRN
- 2041497 · 2041497
- Henry's Law Constant
- 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
- InChI
- 1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- InChIKey
- YUKILTJWFRTXGB-UHFFFAOYSA-N
- SMILES
- COc1cccc(Cl)c1
- CAS データベース
- 2845 · 2845-89-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1-chloro-3-methoxy-(2845-89-8)
- EPAの化学物質情報
- 1 · Benzene, 1-chloro-3-methoxy- (2845-89-8)
化学的性質
化学的特性CLEAR LIGHT YELLOW LIQUID
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H227 (20%): Combustible liquid [Warning Flammable liquids];H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, 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, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.;There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).;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
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用3-Chloroanisole was employed as starting reagent in the regioselective synthesis of 4- and 7-alkoxyindoles. It was also employed as electrolyte additive for the overcharging protection of Li-ion cell.
一般的な説明One-step preparation of 3-chloroanisole from the corresponding 3-substituted nitrobenzene has been reported.
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