基本情報
- 標準SMILES
N#Cc1ccccc1O- InChIKey
CHZCERSEMVWNHL-UHFFFAOYSA-N- 分子式
- C7H5NO
- 平均分子量
- 119.12 g/mol
- 単同位体質量
- 119.03711378
名称と識別子
- 優先名称
- 2-Hydroxybenzonitrile
- IUPAC
- 2-hydroxybenzonitrile
- 現地名
- 2-シアノフェノール
- 英語名
- 2-Cyanophenol
- 分子式
- C7H5NO
- 分子量
- 119.12
名称と別名
2-Hydroxybenzonitrile2-Cyanophenol611-20-1Salicylonitrileo-Cyanophenolo-HydroxybenzonitrileBenzonitrile, 2-hydroxy-DTXSID304166151RSM8K1VZNSC-53558DTXCID1021661RefChem:473406
名称をさらに表示
2-シアノフェノール2-ヒドロキシベンゾニトリルo-ヒドロキシベンゾニトリルo-シアノフェノールサリチロニトリル２シアノフエノル2‐シアノフェノール2-ヒドロキシベンゾニトリル, 98%2-hydroxy-benzonitrilCYANOPHENOLTIMTEC-BB SBB0079592-Cyanopheno2 /4 CyanoPhenol
210-259-3SalicylnitrileBenzonitrile, hydroxy-Benzonitrile, o-hydroxy-o-HydoxybenzonitrileMFCD00002145Hydroxybenzonitrile2-Hydroxy-benzonitrile
データベース識別子
- CAS
611-20-1、69481-42-1- PubChem CID
- 11907
- DTXSID
DTXSID3041661- ChEMBL
CHEMBL195342- ChEBI
CHEBI:194657- UNII
- 51RSM8K1VZ
- EC Number
- 210-259-3
- Nikkaji
- J75B
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 44 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
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
Ionization Efficiency
Positive
1.29
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
- 92 · 92-95 °C (lit.)
- 沸点
- 149 °C/14 · 149 °C/14 mmHg (lit.)
- 比重(密度)
- 1.1052 · 1.1052
- 蒸気圧
- 0.17 Pa · 0.17Pa at 25℃
- 屈折率
- 1.5372 · 1.5372
- 闪点
- 149 °C/14mm · 149°C/14mm
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム（少量）、メタノール（少量）
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 6.86 · 6.86(at 25℃)
- 色
- オフホワイトからブラウン
- 水溶解度
- 溶ける
- BRN
- 1210029 · 1210029
- Henry's Law Constant
- 2.8 · 2.8×101 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- 安定性
- 安定。強酸化剤、強塩基とは相容れない。
- InChI
- 1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
- InChIKey
- CHZCERSEMVWNHL-UHFFFAOYSA-N
- SMILES
- Oc1ccccc1C#N
- LogP
- 1.66 at · 1.66 at 30℃
- CAS データベース
- 611 · 611-20-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzonitrile, 2-hydroxy-(611-20-1)
- EPAの化学物質情報
- 2 · Benzonitrile, 2-hydroxy- (611-20-1)
化学的性質
化学的特性2-Cyanophenol is a white to light yellow crystal powder with a pungent and bitter odor. It is partially soluble in water with a Pka value of 7.17. However, it is unstable when exposed to strong alkalis and oxidants. It is an important intermediate for the synthesis of the fungicide azoxystrobin and the antihypertensive drug Bunirolol.
安全と法規制
GHS分類
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (38.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (61.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (60%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (38.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (37.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 11 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
Regulatory Information
Chemical: Benzonitrile, 2-hydroxy-
Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5252
2-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)；Skin Irrit. 2 (38.3%)；Skin Sens. 1 (61.7%)；Eye Dam. 1 (60%)；Eye Irrit. 2 (38.3%)；STOT SE 3 (37.5%)
法規制情報
Regulatory Information
Chemical: Benzonitrile, 2-hydroxy-
Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5252
2-Hydroxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29269095
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-45
- 毒劇物取締法
- 劇物
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1B
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing InformationBenzonitrile, 2-hydroxy-: ACTIVE
応用分野
用途有機合成原料。
説明Cyanophenol is a vital molecule widely used to synthesize liquid crystal materials, medicines, spices, pesticides, corrosion inhibitors, etc. Cyanophenol is formed by substituting two hydrogen atoms of benzene molecules with hydroxyl and cyano groups, respectively. The cyano and hydroxyl groups are in the ring plane in the stable molecular structure. The hydroxyl group can have two different orientations relative to the cyano group. 2-cyanophenol, one of the Cyanophenol, is an essential ingredient in pesticides, spices, liquid crystal materials, etc. It is an especially critical intermediate for synthesizing methoxyacrylate fungicide mystrostrobin, widely used in agrochemicals, pharmaceutical chemicals, and other industries. The cyano group can strongly attract electrons. Replacing a hydrogen atom of the benzene ring by the cyano group usually increases the ionization energy (IE)[1].
使用2-Hydroxybenzonitrile is used as starting reagent during the synthesis of mono-alkoxyphenyloxazoline, furanoside.
上流・下流製品情報
上流原料
下流製品
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