基本情報
- CAS
2645-07-0- 標準SMILES
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N- 分子式
- C9H8N2O5
- 平均分子量
- 224.17 g/mol
- 単同位体質量
- 224.04332136
概要
4-nitrohippuric acid is a yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitrohippuric acid
- IUPAC
- 2-[(4-nitrobenzoyl)amino]acetic acid
- 現地名
- N-(4-ニトロベンゾイル)グリシン
- 英語名
- 4-Nitrohippuric acid
- 分子式
- C9H8N2O5
- 分子量
- 224.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
2645-07-0- PubChem CID
- 17549
- DTXSID
DTXSID8025759- ChEMBL
CHEMBL8682- UNII
- 9HIU46T98M
- EC Number
- 220-156-5
- Nikkaji
- J24.946G
物性
構造計算による物性
- XLogP
- -0.4
- 極性表面積
- 112 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 291
実験および物理化学的性質
物理化学的性質
- 融点
- 131 · 131-133 °C(lit.)
- 沸点
- 365.56 °C · 365.56°C (rough estimate)
- 比重(密度)
- 1.4656 · 1.4656 (rough estimate)
- 屈折率
- 1.557 · 1.5570 (estimate)
- 貯蔵温度
- 2 · Storage temp. 2-8°C
- 酸解離定数(Pka)
- 3.31 · 3.31±0.10(Predicted)
- 外見
- Solid
- 色
- White to off-white
- InChI
- InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
- InChIKey
- XCMUCRMMVDSVEL-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CNC(=O)C1=CC=C([N+]([O-])=O)C=C1
- CAS データベース
- 2645 · 2645-07-0(CAS DataBase Reference)
- EPAの化学物質情報
- Glycine, N-(4-nitrobenzoyl)- (2645-07-0)
化学的性質
化学的特性YELLOW GRANULES
安全と法規制
危険有害性情報
Reactivity Profile
A nitrated amide and organic acid. Acts as a weak acid in aqueous solution. 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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing 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.
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
- rtecs
- MC0785000
- hs_code
- 29242990
- safety_code
- 24/25
化学と産業
応用分野
一般的な説明Yellow powder.
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