基本情報
- 標準SMILES
CNC(=O)c1ccccc1- InChIKey
NCCHARWOCKOHIH-UHFFFAOYSA-N- 分子式
- C8H9NO
- 平均分子量
- 135.16 g/mol
- 単同位体質量
- 135.06841391
概要
N-methylbenzamide is an off-white crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- N-Methylbenzamide
- IUPAC
- N-methylbenzamide
- 現地名
- N-メチルベンゼンカルボアミド
- 英語名
- N-Methylbenzamide
- 分子式
- C8H9NO
- 分子量
- 135.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
613-93-4- PubChem CID
- 11954
- DTXSID
DTXSID5025570- ChEMBL
CHEMBL275261- UNII
- K3ED781E08
- EC Number
- 210-362-3
- Nikkaji
- J47.669B
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 116
実験および物理化学的性質
Physical Description
N-methylbenzamide is an off-white crystalline solid. (NTP, 1992)
Off-white solid; [CAMEO] Off-white crystalline powder; [MSDSonline]
物理化学的性質
- 融点
- 76 · 76-78 °C (lit.)
- 沸点
- 167 °C/11 · 167 °C/11 mmHg (lit.)
- 比重(密度)
- 1.1031 · 1.1031 (rough estimate)
- 屈折率
- 1.5589 · 1.5589 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 50 mg/mL、透明、黄緑色 · エタノール:可溶50mg/mL、透明、黄緑色
- 酸解離定数(Pka)
- 15 · 15.00±0.46(Predicted)
- 外見
- Solid
- 色
- White to off-white
- 水溶解度
- 水に不溶。
- InChI
- InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
- InChIKey
- NCCHARWOCKOHIH-UHFFFAOYSA-N
- SMILES
- C(NC)(=O)C1=CC=CC=C1
- CAS データベース
- 613 · 613-93-4(CAS DataBase Reference)
- EPAの化学物質情報
- N-Methylbenzamide (613-93-4)
化学的性質
化学的特性N-methylbenzamide is an off-white crystalline solid.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzamide, N-methyl-
N-methylbenzamide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
N-METHYLBENZAMIDE 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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
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)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CV5570000
- hs_code
- 29242990
- risk_code
- 20/21/22-22
- hazard_code
- Xn
- safety_code
- 24/25
- Hazard Classifications
- Acute Tox. 4 Oral
- 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
用途有機合成原料。
使用N-Methylbenzamide is an important pesticide intermediate. It acts as a potent PDE10A (phosphodiesterase with a remarkable localization as the protein is abundant only in brain tissue) inhibitor.
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