基本情報
- CAS
619-80-7- 標準SMILES
NC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
ZESWUEBPRPGMTP-UHFFFAOYSA-N- 分子式
- C7H6N2O3
- 平均分子量
- 166.13 g/mol
- 単同位体質量
- 166.03784205
概要
P-nitrobenzamide is a white powder. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitrobenzamide
- IUPAC
- 4-nitrobenzamide
- 現地名
- 4-ニトロベンズアミド
- 英語名
- p-Nitrobenzamide
- 分子式
- C7H6N2O3
- 分子量
- 166.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
619-80-7- PubChem CID
- 12091
- DTXSID
DTXSID8022086- ChEMBL
CHEMBL1483601- UNII
- 683NB4HAX7
- EC Number
- 210-613-7
- Nikkaji
- J62.020C
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 88.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 191
実験および物理化学的性質
物理化学的性質
- 融点
- 199 · 199-201 °C(lit.)
- 沸点
- 294.32 °C · 294.32°C (rough estimate)
- 比重(密度)
- 1.4334 · 1.4334 (rough estimate)
- 屈折率
- 1.588 · 1.5880 (estimate)
- 酸解離定数(Pka)
- 15.02 · 15.02±0.50(Predicted)
- 外見
- powder to crystal
- 色
- White to Orange to Green
- 水溶解度
- 0.01 g/100 · <0.01 g/100 mL で 18 ºC
- BRN
- 639263 · 639263
- 安定性
- 安定。強酸化剤、強塩基とは相容れない。
- InChI
- InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
- InChIKey
- ZESWUEBPRPGMTP-UHFFFAOYSA-N
- SMILES
- C(N)(=O)C1=CC=C([N+]([O-])=O)C=C1
- CAS データベース
- 619 · 619-80-7(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzamide, 4-nitro-(619-80-7)
- EPAの化学物質情報
- p-Nitrobenzamide (619-80-7)
化学的性質
化学的特性white powder
安全と法規制
GHS分類
GHS Classification
Danger
H301 (71.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
A nitrated amide. Organic 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: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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
- 3
- tsca
- TSCA listed
- rtecs
- CV5601000
- hs_code
- 29242990
- risk_code
- 23/24/25-22-20/21/22
- 化審法
- (3)-1508
- hazard_code
- T,Xn
- safety_code
- 27-28-36/37/39-45-36
- 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
使用4-Nitrobenzamide was used in the preparation of 4-nitrobenziminosulfurane.
一般的な説明White powder.
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