trans-Crotonyl chloride (HCID 643131)

名称と識別子

優先名称: trans-Crotonyl chloride
IUPAC: (E)-but-2-enoyl chloride
現地名: trans-クロトン酸クロリド
英語名: (E)-2-Butenoyl chloride
分子式: C4H5ClO
分子量: 104.53

名称と別名

625-35-4trans-crotonyl chlorideDTXSID201314046RefChem:1100263DTXCID20211232Crotonoyl chlorideCrotonyl chloride(E)-2-Butenoyl chloride(E)-but-2-enoyl chloride(2E)-but-2-enoyl chlorideCrotonic acid chloride2-butenoyl chloride, (2E)-

名称をさらに表示

(E)-2-ブテン酸クロリドtrans-クロトン酸クロリド(E)-2-ブテノイルクロリドクロトノイルクロリド(E)-クロトニルクロリドクロトン酸クロリド塩化クロトニル, 90+%, REMAINDER MAINLY CIS-ISOMERクロトニルクロリド(2E)-ブタ-2-エノイルクロリド(E)-1-クロロ-2-ブテン-1-オン塩化ｔｒａｎｓ-クロトニルCrotonoyLEinecs 210-889-9(E)-CH3CH=CHCOClCROTONIC CHLORIDEE-CrotonoylchlorideE-CROTONYL CHLORIDE2-Crotonoyl chloride(E)-2-Butenoyl chlor

2-Butenoyl chloride, (E)-MFCD00000734(2E)-2-Butenoyl chloride #E-Crotonoyl chlorideCrotonoyl chloride (E)-rac-Crotonoyl Chloride(2E)-2-Butenoyl chloridebut-2-enoylchloride

データベース識別子

CAS: 10487-71-5、625-35-4
PubChem CID: 643131
DTXSID: DTXSID201314046
EC Number: 210-889-9
Nikkaji: J26.701E、J4.367B

物性

構造計算による物性

XLogP: 1.6
極性表面積: 17.1 Å²
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: 1
重原子数: 6
形式電荷: 0
複雑度: 75

実験および物理化学的性質

Physical DescriptionPale yellow liquid with an acrid odor; [Alfa Aesar MSDS]

Kovats Retention Index796

物理化学的性質

融点: 72 · 72-74 °C
沸点: 120 · 120-123 °C(lit.)
比重(密度): 1.091 g/mL · 1.091 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.459(lit.)
闪点: 95 °F · 95 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明～褐色
水溶解度: 水と反応する。
BRN: 506118 · 506118
InChI: InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
InChIKey: RJUIDDKTATZJFE-NSCUHMNNSA-N
SMILES: C(Cl)(=O)/C=C/C
CAS データベース: 625 · 625-35-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butenoyl chloride, (E)-(625-35-4)

化学的性質

化学的特性clear colourless to brown liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryReacts with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Corr. 1B (100%)；STOT SE 3 (87.2%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

安全データ

F: 13-19-21
wgk: 3
tsca: Yes
ridadr: UN 2920 8/PG 2
hs_code: 29161900
risk_code: 10-34-36/37-37
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: C
safety_code: 16-26-27-36/37/39-45-28A-24/25
hazard_class: 8
packing_group: II
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用Crotonyl chloride is used in agrochemical, pharmaceutical and dyestuff field. Crotonoyl chloride was used in the synthesis of α,β-unsaturated ester.

調製方法 · 1 件

純化方法If the IR of a film has no OH bands, then fractionally distil it, taking the middle fraction and redistilling it. If OH bands are present, then add excess of oxalyl chloride, reflux for 3hours, then distil off the reagent and fractionally distil the crotonoyl chloride as before. Stabilise the distillate with 160ppm of hydroquinone. The amide forms needles m 158o from aqueous ammonia, and the anilide also forms needles but with m 115-118o from H2O. [Beilstein 2 H 411, 2 I 188, 2 II 392, 2 III 1265, 2 IV 1506.]