基本情報
- 標準SMILES
Cc1cccc(C#N)c1- InChIKey
BOHCMQZJWOGWTA-UHFFFAOYSA-N- 分子式
- C8H7N
- 平均分子量
- 117.15 g/mol
- 単同位体質量
- 117.05784922
概要
M-tolunitrile is a clear, yellow liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 3-Tolunitrile
- IUPAC
- 3-methylbenzonitrile
- 現地名
- m-トルニトリル
- 英語名
- m-Tolunitrile
- 分子式
- C8H7N
- 分子量
- 117.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
620-22-4- PubChem CID
- 12104
- DTXSID
DTXSID6026167- ChEMBL
CHEMBL1229944- UNII
- AH2J4VY1AK
- EC Number
- 210-631-5
- Nikkaji
- J45.958E
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 23.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 131
実験および物理化学的性質
Physical Description
M-tolunitrile is a clear, yellow liquid. (NTP, 1992)
Clear yellow liquid; [CAMEO] Colorless liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 23 °C · −23 °C(lit.)
- 沸点
- 99 · 99-101 °C20 mm Hg(lit.)
- 比重(密度)
- 0.976 g/mL · 0.976 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.525(lit.)
- 闪点
- 188 °F · 188 °F
- 外見
- 液体
- 色
- 無色透明~ごくわずかに黄色
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 25 ºC
- BRN
- 507391 · 507391
- Henry's Law Constant
- 1.7 · 1.7×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
- InChIKey
- BOHCMQZJWOGWTA-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(C)=C1
- CAS データベース
- 620 · 620-22-4(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzonitrile, 3-methyl-(620-22-4)
- EPAの化学物質情報
- m-Tolunitrile (620-22-4)
化学的性質
化学的特性CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
Nitriles, such as M-TOLUNITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.
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: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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 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
- tsca
- TSCA listed
- rtecs
- XV0525000
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38-36/38
- 化審法
- (3)-1804
- 消防法
- 危-4-3-III
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-37-36
- 毒劇物取締法
- 劇物
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
一般的な説明Clear, yellow liquid.
調製方法
純化方法Dry the nitrile with MgSO4, fractionally distil it, then wash it with aqueous acid to remove possible traces of amines, dry and redistil it. [Beilstein 9 H 477, 9 I 191, 9 II 325, 9 III 2324, 9 IV 1717.]
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