Dibenzylamine (HCID 7656)

名称と識別子

優先名称: Dibenzylamine
IUPAC: N-benzyl-1-phenylmethanamine
現地名: ジベンジルアミン
英語名: Dibenzylamine
分子式: C14H15N
分子量: 197.28

名称と別名

Dibenzylamine103-49-1Benzenemethanamine, N-(phenylmethyl)-BibenzylamineN-(Phenylmethyl)benzenemethanamineDTXSID60443553G0YFX01C6NSC-4811DTXCID4024355RefChem:132868203-117-7N-benzyl-1-phenylmethanamine

名称をさらに表示

ジベンジルアミンベンジルアミノメチルベンゼン1,1'-(イミノビスメチレン)ビスベンゼンビス(ベンジル)アミンN,N-ジベンジルアミンN-ベンジルベンゼンメタンアミンイミノビスメチレンビスベンゼンN-ベンジルベンジルアミンビベンジルアミンN-(フェニルメチル)ベンゼンメタンアミン(イミノビスメチレン)ビスベンゼンビス(フェニルメチル)アミン（n-ベンジルアミノメチル）ベンゼン1,1′-(イミノビスメチレン)ビスベンゼンビスベンジルアミンAccelerator DBADBZADIBAMVulcaid 28forLabetalol

N,N-DibenzylamineN-BenzylbenzylaminebisbenzylamineDIBENZYL-AMINE(N-Benzylaminomethyl)benzeneMFCD00004770NSC 4811N,N-Dibenylamine

データベース識別子

CAS: 103-49-1
PubChem CID: 7656
DTXSID: DTXSID6044355
ChEMBL: CHEMBL3182419
ChEBI: CHEBI:189125
UNII: 3G0YFX01C6
EC Number: 203-117-7
Nikkaji: J37.741D

物性

構造計算による物性

XLogP: 2.7
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 137

実験および物理化学的性質

Vapor Pressure0.00026 [mmHg]

Physical DescriptionLiquid with an ammoniacal odor; [Merck Index] Colorless liquid with a weak odor; [Alfa Aesar MSDS]

Ionization Efficiency · 6 件

Positive

5

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Kovats Retention Index · 2 件

1688.9；1670

2427；2473；2473

Collision Cross Section149.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6044355]；150.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6044355]

物理化学的性質

融点: -26 °C · -26 °C (lit.)
沸点: 300 °C · 300 °C (lit.)
比重(密度): 1.026 g/mL · 1.026 g/mL at 25 °C (lit.)
蒸気圧: 1 · 1-1013hPa at 113.1-286℃
屈折率: 20 · n20/D 1.574(lit.)
闪点: 290 °F · 290 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 0.4 g/l · 0.4g/l
外見: 液体
酸解離定数(Pka): 1 · pK1:8.52(+1) (25°C)
色: 無色透明～薄黄色
PH: 8.9 · 8.9 (H2O, 20℃)
臭い (Odor): アンモニアのような臭い
水溶解度: 0.05 g/L · 0.05g/L(20℃)
Merck: 14 · 14,3011
BRN: 909664 · 909664
Dielectric constant: 3.6 · 3.6(20℃)
安定性: 安定。酸化剤、酸無水物、酸、酸塩化物、クロロホルメートとは混和しません。
InChI: 1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChIKey: BWLUMTFWVZZZND-UHFFFAOYSA-N
SMILES: C(NCc1ccccc1)c2ccccc2
LogP: 2.67 at · 2.67 at 20℃
CAS データベース: 103 · 103-49-1(CAS DataBase Reference)
NISTの化学物質情報: Dibenzylamine(103-49-1)
EPAの化学物質情報: Dibenzylamine (103-49-1)

化学的性質

化学的特性colorless to light yellow oily liquid with ammonia odor. soluble in ethanol and ether, insoluble in water.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (75.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (24.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (42.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (24.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H410 (44.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]；H412 (18.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 256 reports by companies from 12 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

Regulatory Information · 4 件

Chemical: Benzenemethanamine, N-(phenylmethyl)-

Benzenemethanamine, N-(phenylmethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, N-(phenylmethyl)- 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: 14-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11844；Status: Cease Manufacture Update: 06-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24936；Status: Cease Manufacture Update: 14-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7229

Dibenzylamine: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS] See Diphenylamine.

Hazard Classes and CategoriesAcute Tox. 4 (99.6%)；Skin Corr. 1C (75.4%)；Skin Irrit. 2 (24.6%)；Eye Dam. 1 (42.2%)；Eye Irrit. 2 (24.6%)；Aquatic Chronic 1 (44.1%)；Aquatic Chronic 3 (18.8%)

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.

法規制情報

Regulatory Information · 4 件

Chemical: Benzenemethanamine, N-(phenylmethyl)-

Benzenemethanamine, N-(phenylmethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, N-(phenylmethyl)- 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: 14-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11844；Status: Cease Manufacture Update: 06-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24936；Status: Cease Manufacture Update: 14-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7229

Dibenzylamine: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29214980
risk_code: 22-36/38-52/53-34
化審法: (3)-315, (9)-738
消防法: 危-4-3-III
hazard_code: Xn,Xi,C
hazard_note: Irritant/Corrosive
safety_code: 26-61-45-36/37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 1Eye Dam. 1Skin Corr. 1C
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

UsesUsed in the detection of cobalt, cyanate, and iron; [Merck Index] Used to make fine chemicals; [ExPub: ECHA REACH Registrations]

U.S. Production2022: 339,051 lb；2020: 523,600 lb

General Manufacturing InformationBenzenemethanamine, N-(phenylmethyl)-: ACTIVE

応用分野 · 2 件

用途ゴム薬品、医薬品原料

使用Dibenzylamine is used to prepare rubber accelerator for the vulcanization process and reaction-stoppers. Dibenzylamine type accelerators reduce nitrosamine production in the compounding process. It is also used to produce dibenzyl-nitroso-amine.

調製方法 · 2 件

製造方法Dibenzylamine is obtained by the reaction of benzyl chloride and liquid ammonia in ethanol.

純化方法Purify the amine by distillation in a vacuum. It causes burns to the skin. The dihydrochloride has m 265-266o (from MeOH/HCl), and the tetraphenyl boronate has m 129-133o. [Bradley & Maisey J Chem Soc 247 1954, Hall J Phys Chem 60 63 1956, Donetti & Bellora J Org Chem 37 3352 1972, Beilstein 12 IV 2179.]