基本情報
- 標準SMILES
O=[N+]([O-])c1cccc(CCl)c1- InChIKey
APGGSERFJKEWFG-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
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
名称と識別子
- 優先名称
- alpha-Chloro-m-nitrotoluene
- IUPAC
- 1-(chloromethyl)-3-nitrobenzene
- 現地名
- 3-ニトロベンジルクロリド
- 英語名
- 3-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
619-23-8- PubChem CID
- 12078
- DTXSID
DTXSID4025743- ChEMBL
CHEMBL1344952- UNII
- OJL133898O
- EC Number
- 210-586-1
- Nikkaji
- J7.042D
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
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
INSOL IN WATER; SOL IN ALCOHOL, ETHER, BENZENE, ACETIC ACID; VERY SOL IN ETHYL ACETATE, ACETONE
Boiling Point
343 to 361 °F at 30-35 mmHg (NTP, 1992)
175-183 °C @ 30-35 MM HG
Melting Point
113 to 117 °F (NTP, 1992)
45-47 °C
Physical Description
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
Pale yellow solid; [HSDB] Tan or yellow crystalline solid; [MSDSonline]
物理化学的性質
- 融点
- 43 · 43-47 °C(lit.)
- 沸点
- 85 · 85-87 °C5 mm Hg(lit.)
- 比重(密度)
- 1503 · 1503
- 屈折率
- 1.5577 · 1.5577 (estimate)
- 闪点
- 230 °F · >230 °F
- 溶解性
- soluble in Methanol
- 外見
- 結晶性固体
- 色
- ライトイエロー~ライトブラウン
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- BRN
- 742794 · 742794
- InChI
- 1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
- InChIKey
- APGGSERFJKEWFG-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(CCl)c1
- CAS データベース
- 619 · 619-23-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1-(chloromethyl)-3-nitro-(619-23-8)
- EPAの化学物質情報
- 3 · 3-Nitrobenzyl chloride (619-23-8)
化学的性質
化学的特性yellow to brown crystalline solid
安全と法規制
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.
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.
DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
For more DOT Emergency Guidelines (Complete) data for ALPHA-CHLORO-M-NITROTOLUENE (8 total), please visit the HSDB record page.
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.
毒性情報
安全データ
- F
- 4.8-10-19-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XS9090000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- risk_code
- 34-36
- 化審法
- (3)-449
- 消防法
- 危-5-II
- hazard_code
- C
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
- 有毒物質データの
- 619-23-8(Hazardous Substances Data)
化学と産業
用途と製造
応用分野
使用3-Nitrobenzyl chloride was used in the synthesis of 8-chloropurine.
一般的な説明Yellow to brown solid.
調製方法
純化方法Crystallise the chloride from pet ether (b 90-120o). IRRITANT.[Beilstein 5 IV 855.]
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