基本情報
- 標準SMILES
NCCCN- InChIKey
XFNJVJPLKCPIBV-UHFFFAOYSA-N- 分子式
- C3H10N2
- 平均分子量
- 74.13 g/mol
- 単同位体質量
- 74.08439832
概要
1,3-diaminopropane is a water-white mobile liquid with an odor of amine. (NTP, 1992)
名称と識別子
- 優先名称
- 1,3-Propanediamine
- IUPAC
- propane-1,3-diamine
- 現地名
- 1,3-ジアミノプロパン
- 英語名
- 1,3-Diaminopropane
- 分子式
- C3H10N2
- 分子量
- 74.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
109-76-2、54018-94-9- PubChem CID
- 428
- DTXSID
DTXSID1021906- ChEMBL
CHEMBL174324- ChEBI
CHEBI:15725- UNII
- CB3ISL56KG
- EC Number
- 203-702-7、611-082-8
- Nikkaji
- J1.969K
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 52 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 12.4
実験および物理化学的性質
LogP
-1.43
-1.43
Density
0.881 at 68 °F (NTP, 1992) - Less dense than water; will float
0.8881 @25 °C
Boiling Point
275.9 °F at 738 mmHg (NTP, 1992)
139.80 °C. @ 760.00 mm Hg
Melting Point
10 °F (NTP, 1992)
-12 °C
-12 °C
Physical Description
1,3-diaminopropane is a water-white mobile liquid with an odor of amine. (NTP, 1992)
Liquid
Colorless to yellow liquid with an amine odor; [CHEMINFO (MSDS)] Colorless liquid with an odor of amines; [CAMEO]
Liquid
物理化学的性質
- 融点
- -12 °C · -12 °C
- 沸点
- 140 °C · 140 °C(lit.)
- 比重(密度)
- 0.888 g/mL · 0.888 g/mL at 25 °C(lit.)
- 蒸気圧
- 8 mm · <8 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.458(lit.)
- 闪点
- 120 °F · 120 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 10.94 · 10.94(at 10℃)
- 外見
- 液体
- 色
- クリア
- PH
- 12 · >12 (100g/l, H2O, 20℃)
- 爆発限界(explosive limit)
- 2.8 · 2.8-15.2%(V)
- 水溶解度
- 溶ける
- BRN
- 605277 · 605277
- Dielectric constant
- 9.6 · 9.6(Ambient)
- 安定性
- 安定。吸湿性。可燃性 - 空気と爆発性混合物を容易に形成します。酸無水物、酸塩化物、酸、強力な酸化剤とは相容れない。
- InChI
- 1S/C3H10N2/c4-2-1-3-5/h1-5H2
- InChIKey
- XFNJVJPLKCPIBV-UHFFFAOYSA-N
- SMILES
- NCCCN
- LogP
- -1.05 at · -1.05 at 25℃
- CAS データベース
- 109 · 109-76-2(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Propanediamine(109-76-2)
- EPAの化学物質情報
- 1 · 1,3-Diaminopropane (109-76-2)
化学的性質
化学的特性colourless liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (99.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P370+P378, P403, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 251 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: 1,3-Propanediamine
1,3-Propanediamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediamine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 10-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11978
1,3-Diaminopropane: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Corrosive to skin; [Quick CPC] Highly irritating or corrosive to skin and eyes; [NTP] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Liq. 3 (99.6%)
Flammable liquids - Category 2
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: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a 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.
Protective Action Criteria (PAC)
0.93 [mg/m3]
10 [mg/m3]
62 [mg/m3]
毒性情報
安全データ
- F
- 34
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TX6825000
- ridadr
- UN 2922 8/PG 2
- 毒性
- LD50 orally in Rabbit: 700 mg/kg LD50 dermal Rabbit 200 mg/kg
- hs_code
- 29212900
- risk_code
- 10-22-24-35
- 化審法
- (2)-149
- 消防法
- 危-4-2-III
- hazard_code
- T,C
- safety_code
- 26-36/37/39-45-25-16
- hazard_class
- 3
- packing_group
- III
- 自然発火温度
- 662 °F
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Met. Corr. 1Resp. Sens. 1BSkin Corr. 1BSkin Sens. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Propanediamine: ACTIVE
応用分野
解説1,3-propanediamine.C3H10O2(74.13).H2N(CH2)3NH2.臭化トリメチレンにアルコール性アンモニアを作用させると得られる.アンモニア臭をもつ液体.融点-22 ℃,沸点140 ℃.d420"0.888.nD20"1.459.K 3.5×10-4(25 ℃).水,エタノール,ベンゼンに可溶.放置すると二酸化炭素を吸収する.ポリアミド,アニオン系洗剤のソフナー,木綿の加工用樹脂原料,架橋剤として用いられる.有毒で眼,粘膜,皮膚をおかす.LD50 350 mg/kg(ラット,経口).[CAS 109-76-2]森北出版「化学辞典(第2版)
用途エポキシ樹脂硬化剤
使用1,3-Diaminopropane is commonly used in the preparation of cholinesterase inhibitors and thrombosis inhibitors. It is also used as a polymer cross linkage agent, polyurethane extender and spray coatings. It is involved in the preparation of agrochemicals and pharmaceutical intermediates. Further, it acts as a building block in the synthesis of heterocyclic compounds, which finds application in textile finishing. In addition to this, it is used as a ligand and form coordination complexes. 1,3-Diaminopropane is also utilized for the production of a chelating agent used in the photo industry and for anticorrosion agents.
一般的な説明Water-white mobile liquid with an odor of amine.
調製方法
1,3-Diaminopropane is produced in a twostage continuous process, under a pressure of 10 – 20 MPa. In a first reactor, acrylonitrile reacts with excess ammonia at 70 – 100 ℃ to give 2-aminopropionitrile and bis(cyanoethyl) amine. The mixture of aminonitriles is then hydrogenated in a downstream reactor over a fixed-bed catalyst (cobalt or nickel) at 60 – 120 ℃ to give 1,3-diaminopropane and bis (aminopropyl)amine. The yield of 1,3- diaminopropane can be increased by adding a polar solvent and water or by using a large excess of ammonia.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 1,3-Diaminopropane is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium.
関連反応
関連ノート
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