基本情報
- 標準SMILES
O=C(NO)c1ccccc1- InChIKey
VDEUYMSGMPQMIK-UHFFFAOYSA-N- 分子式
- C7H7NO2
- 平均分子量
- 137.14 g/mol
- 単同位体質量
- 137.04767847
名称と識別子
- 優先名称
- Benzohydroxamic acid
- IUPAC
- N-hydroxybenzamide
- 現地名
- ベンゾヒドロキサム酸
- 英語名
- Benzohydroxamic acid
- 分子式
- C7H7NO2
- 分子量
- 137.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
32685-16-8、495-18-1- PubChem CID
- 10313
- DTXSID
DTXSID7025421- ChEMBL
CHEMBL16300- UNII
- K8YW73872D
- EC Number
- 207-797-6
- Nikkaji
- J1.560A
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 49.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 119
実験および物理化学的性質
Melting Point
259 to 266 °F (NTP, 1992)
128
物理化学的性質
- 融点
- 126 · 126-130 °C(lit.)
- 沸点
- 251.96 °C · 251.96°C (rough estimate)
- 比重(密度)
- 1.2528 · 1.2528 (rough estimate)
- 屈折率
- 1.503 · 1.5030 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- アルコールに可溶。エーテルにわずかに溶ける。ベンゼンに不溶。
- 酸解離定数(Pka)
- 1 · pK1: 8.89(0) (20°C)
- 外見
- 個体
- 色
- 菱形錠
- 水溶解度
- 22 g/L · 22g/L(6℃)
- BRN
- 1907585 · 1907585
- 安定性
- 湿気と温度に敏感
- InChI
- 1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
- InChIKey
- VDEUYMSGMPQMIK-UHFFFAOYSA-N
- SMILES
- ONC(=O)c1ccccc1
- CAS データベース
- 495 · 495-18-1(CAS DataBase Reference)
- NISTの化学物質情報
- Benzamide, n-hydroxy-(495-18-1)
- EPAの化学物質情報
- Benzohydroxamic acid (495-18-1)
化学的性質
化学的特性Crystalline Solid
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (97%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 33 reports by companies from 3 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: Benzamide, N-hydroxy-
Status: No longer Valid Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24948
Benzamide, N-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
N-HYDROXYBENZAMIDE is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
法規制情報
Regulatory Information
Chemical: Benzamide, N-hydroxy-
Status: No longer Valid Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24948
Benzamide, N-hydroxy-: 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
- rtecs
- DF9650000
- 毒性
- LD orl-rat: >500 mg/kg NCNSA6 5,26,53
- hs_code
- 29280090
- risk_code
- 68-40-20/21/22
- hazard_code
- Xn
- safety_code
- 45-36/37-36-22
- 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Benzhydroxamic acid is used as precursor in the synthesis of novel mono-anionic and di-anionic hydroxamato complexes by reacting with BiPh3 and Bi(O(t)Bu)3, which has anti-bacterial activity against helicobacter pylori. It is used in the photometric determination of trace amounts of vanadium in alloy steels by making mixed-ligand vanadium chelates with ammonium thiocyanate. It is also involved in the palladium catalyzed synthesis of benzisoxazolones.
一般的な説明Rhombic crystals or light beige solid.
調製方法
製造方法To a rapidly stirred suspension of 19.6 gm (0.35 mole) of powdered anhydrous potassium hydroxide in 120 ml of pyridine, maintained at 0-5°C, is a added a solution of 13.9 gm (0.2 mole) of hydroxylamine hydrochloride in 100 ml of pyridine. While maintaining the reaction temperature at 0-5°C, 15 gm (0.1 mole) of ethyl benzoate is added. Vigorous stirring is continued at room temperature for 6 hr. Then the solids are filtered off. The solids are washed with cold water to remove inorganic coproducts. The remainder, recrystallized from aqueous ethanol, represents a 94% yield of potassium benzohydroxamate. This salt is triturated with cold 0.01 TV hydrochloric acid. From this mixture, by the usual procedures, 12.5 gm (91% overall) of benzohydroxamic acid is isolated, m.p. 131°C (from aqueous alcohol).
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…