基本情報
- CAS
612-23-7- 標準SMILES
O=[N+]([O-])c1ccccc1CCl- InChIKey
BXCBUWKTXLWPSB-UHFFFAOYSA-N- 分子式
- C7H6ClNO2
- 平均分子量
- 171.58 g/mol
- 単同位体質量
- 171.00870611
概要
O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.
名称と識別子
- 優先名称
- 2-Nitrobenzyl chloride
- IUPAC
- 1-(chloromethyl)-2-nitrobenzene
- 現地名
- 2-ニトロベンジルクロリド
- 英語名
- 2-Nitrobenzyl chloride
- 分子式
- C7H6ClNO2
- 分子量
- 171.58
名称と別名
名称をさらに表示
データベース識別子
- CAS
612-23-7- PubChem CID
- 11921
- DTXSID
DTXSID9025744- ChEMBL
CHEMBL175193- UNII
- HB8U484NPM
- EC Number
- 210-300-5
- Nikkaji
- J2.993I
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 45.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 146
実験および物理化学的性質
Flash Point
greater than 235 °F (NTP, 1992)
Flash point > 235 °F
Physical Description
O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.
Pale yellow crystals; [CAMEO]
物理化学的性質
- 融点
- 46 · 46-48 °C (lit.)
- 沸点
- 127 · 127-133 °C/10 mmHg (lit.)
- 比重(密度)
- 1 · 1,556 g/cm3
- 屈折率
- 1.5557 · 1.5557 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 98 % · エタノール: 可溶98%
- 外見
- 結晶、結晶性粉末またはチャンク
- 色
- 黄色から黄褐色
- 水溶解度
- アセトン、アルコールベンゼン、エーテル、エタノールに可溶(98%)。水に溶けません。
- BRN
- 388396 · 388396
- 安定性
- 安定。塩基、湿気、アルコール、酸化剤、アミンとは混和しません。鋼を腐食します。
- InChI
- 1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
- InChIKey
- BXCBUWKTXLWPSB-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccccc1CCl
- CAS データベース
- 612 · 612-23-7(CAS DataBase Reference)
- EPAの化学物質情報
- o-Nitrobenzyl chloride (612-23-7)
化学的性質
化学的特性liquid
安全と法規制
GHS分類
GHS Classification
Danger
H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P203, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 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 halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
安全と保護具
Fire Fighting
This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
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.
毒性情報
安全データ
- F
- 19-21
- wgk
- 3
- rtecs
- XS9092000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- risk_code
- 34-36
- 化審法
- (3)-449
- hazard_code
- C
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用2-Nitrobenzyl chloride has been used to introduce the photo labile 2-nitrobenzyl protecting group for the phenolic OH group of tyrosine. It is used as a pharmaceutical intermediate.
一般的な説明Pale yellow crystals. Insoluble in water. Is thermally unstable.
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