3-ブロモプロピオン酸

3-Bromopropionic acid

HCID 11553
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基本情報

CAS
590-92-1
標準SMILES
O=C(O)CCBr
InChIKey
DHXNZYCXMFBMHE-UHFFFAOYSA-N
分子式
C3H5BrO2
平均分子量
152.97 g/mol
単同位体質量
151.9472915

名称と識別子

優先名称
3-Bromopropionic acid
IUPAC
3-bromopropanoic acid
現地名
3-ブロモプロピオン酸
英語名
3-Bromopropionic acid
分子式
C3H5BrO2
分子量
152.97

名称と別名

3-Bromopropionic acid590-92-13-BROMOPROPANOIC ACIDPropanoic acid, 3-bromo-beta-Bromopropionic acid2-Carboxyethyl bromidePropionic acid, 3-bromo-beta-Bromopropanoic acidWFZ7CSR69RNSC-2638DTXSID9060443RefChem:93261
名称をさらに表示
3-ブロモプロピオン酸β-ブロモプロピオン酸3-ブロモプロパン酸3‐ブロモプロピオン酸beta-bromopropanoicacidValine Impurity 303-Bromoprpionicacid-BromopropionicacidRARECHEM AL BO 01603-bromopropanoicacid3-bromo-propanoicaci3-bromo-propionicaci3-BROMPROPIONIC ACID
DTXCID1042520209-694-13-Bromo-propionic acid.beta.-Bromopropionic acidMFCD00002763HSDB 5496NSC 2638EINECS 209-694-1

データベース識別子

CAS
590-92-1
PubChem CID
11553
DTXSID
DTXSID9060443
ChEMBL
CHEMBL4569339
UNII
WFZ7CSR69R
EC Number
209-694-1
Nikkaji
J2.686G

物性

構造計算による物性

XLogP
0.5
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
6

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesChemical shift
Density1.48
Color/FormPLATES FROM CARBON TETRACHLORIDE
SolubilitySOL IN WATER, ETHER, CHLOROFORM, BENZENE, ALC
Boiling Point140-142 °C @ 45 MM HG

物理化学的性質

融点
58 · 58-62 °C(lit.)
沸点
140 · 140-142 °C (45 mmHg)
比重(密度)
1.48 g/mL · 1.48 g/mL at 25 °C(lit.)
屈折率
1.4753 · 1.4753 (estimate)
闪点
150 °F · 150 °F
貯蔵温度
2 · 2-8°C

化学的性質

化学的特性white to pale yellow or orange crystalline. soluble in water, alcohol, ether, chloroform, benzene. Hydrolysis in alkaline solution generates hydroxypropionic acid. Corrosive. for organic synthesis.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (16.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

危険有害性情報

Regulatory InformationChemical: Propanoic acid, 3-bromo-
Hazards SummaryCorrosive to skin; [Quick CPC] Causes burns; Inhalation of high concentration may cause chemical pneumonitis; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (16.4%)

毒性情報

Interactions3-BROMOPROPIONIC ACID ADMIN TO SKIN OF ALBINO MICE, 0.2 ML, 0.3% IN ACETONE TIMES 24 FOR 365 DAYS, PROMOTION WITH CROTON OIL, 0.2 ML, 0.3% IN ACETONE, 20 WK PRODUCED 78/20 PAPILLOMAS; 10/20 PAPILLOMAS IN CONTROLS /FROM TABLE/
Adverse EffectsDermatotoxin - Skin burns.
Non-Human Toxicity Excerpts3-BROMOPROPIONIC ACID PRODUCED AN ELEVATED LUNG TUMOR RESPONSE WHICH WAS SIGNIFICANT BY ONLY 1 STATISTICAL TEST USED, & WAS CONSIDERED A BORDERLINE TUMORIGENIC COMPD.

安全データ

wgk
3
tsca
TSCA listed
rtecs
UE7875000
ridadr
UN 3261 8/PG 2
hs_code
29159080
risk_code
11-34

化学と産業

薬理情報

Metabolism/Metabolites3-BROMOPROPIONIC ACID WAS ISOLATED FROM THE URINE OF RATS TREATED WITH 1-BROMOPROPANE.

用途と製造

Uses · 3 件

Used in chemical production and research; [HSDB]

CHEMICAL INTERMEDIATE

RESEARCH CHEMICAL

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 2 件

(1979) No Data

(1981) No Data

Methods of Manufacturing · 2 件

PREPD BY THE ACTION OF HYDROBROMIC ACID ON ACRYLIC ACID, ON HYDRACRYLIC ACID, & ON ETHYLENE CYANOHYDRIN: KENDALL, MCKENZIE, ORG SYN 3: 25 (1923).

PROBABLY BY REACTION OF HYDROBROMIC ACID WITH ACRYLIC ACID

General Manufacturing InformationPropanoic acid, 3-bromo-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

用途化学製品中間体

使用3-Bromopropionic acid used as quaternization agent in amperometric biosensors.

調製方法 · 2 件

製造方法3-Bromopropionic acid is prepared by reacting acrylonitrile with hydrogen bromide to obtain bromopropionitrile and then hydrolyzing it. Add acrylonitrile to boiling hydrobromic acid, reflux at 130°C for 6 hours, extract the solid obtained by filtration with ethanol, and obtain the crude product after recovering ethanol by distillation under reduced pressure. By heating 2-cyanoethanol and 40% hydrobromic acid to reflux for 2h, 3-bromopropionic acid can also be produced with a yield of over 80%.

純化方法The acid crystallises as plates from CCl4. It is soluble in organic solvents and H2O. Its methyl ester has b 65o/18mm and 80o/27mm. The S-benzylisothiouronium salt has m 136o. [Kendall & McKenzie Org Synth Coll Vol I 131 1941, Beilstein 2 IV 764.]

上流・下流製品情報

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国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

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