[(Diphenylmethylene)amino]acetonitrile

HCID 612957CAS 70591-20-7

기본 정보

표준 SMILES: N#CCN=C(c1ccccc1)c1ccccc1
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
분자식: C15H12N2
평균 분자량: 220.27 g/mol
단동위원소 질량: 220.10004838

이름 및 식별자

우선 이름: [(Diphenylmethylene)amino]acetonitrile
IUPAC: 2-(benzhydrylideneamino)acetonitrile
영어명: N-(Diphenylmethylene)aminoacetonitrile
분자식: C15H12N2
분자량: 220.27

이름 및 동의어

70591-20-7[(Diphenylmethylene)amino]acetonitrile((Diphenylmethylene)amino)acetonitrileRefChem:390386628-942-3N-(Diphenylmethylene)aminoacetonitrile2-((Diphenylmethylene)amino)acetonitrile2-(benzhydrylideneamino)acetonitrileMFCD000099702-[(diphenylmethylidene)amino]acetonitrile2-[(Diphenylmethylene)amino]acetonitrileSCHEMBL783512

이름 더 보기

ene)aminoacetonitriLLABOTEST-BB LT00159830N-(Diphenylmethylene)acetonitrileDiphenylmethyleniminoacetonitrile(Benzhydrylideneamino)acetonitrile[(Benzhydrylidene)amino]acetonitrile(Diphenylmethyleneamino)acetonitrileN-(Diphenylmethylene)cyanomethylamine

DTXSID20346513AKOS005146359DS-1105N-(Diphenylmethylene) aminoacetonitrile[(diphenylmethylidene)amino]acetonitrileN-2-(Diphenylmethylene)iminoacetonitrileSMR0012243824,4-diphenyl-3-azabut-3-enenitrile

데이터베이스 식별자

CAS: 70591-20-7
PubChem CID: 612957
DTXSID: DTXSID20346513
ChEMBL: CHEMBL1515450
EC Number: 628-942-3
Nikkaji: J236.425E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 36.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 278

물리화학적 성질

녹는점: 83 · 83-86 °C
끓는 점: 351.21 °C · 351.21°C (rough estimate)
밀도: 1.1405 · 1.1405 (rough estimate)
굴절률: 1.5 · 1.5000 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 95 % · 95% 에탄올: 용해성50mg/mL, 투명, 무색~미황색
산도 계수 (pKa): 1.03 · 1.03±0.50(Predicted)
물리적 상태: 분말 또는 결정
색상: 흰색에서 노란색 또는 약간 회색
InChI: InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
SMILES: C(#N)C/N=C(\C1=CC=CC=C1)/C1=CC=CC=C1

화학적 성질

white to slightly grey crystals or cryst. powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 17-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18454

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26

화학 및 산업

응용 분야

용도N-(Diphenylmethylene)aminoacetonitrile is a reagent forα-amino acids using transition metal catalysis. It can also be used to synthesize Cathepsin B inhibitors.

제조 방법

N-(Diphenylmethylene)aminoacetonitrile can be prepared by transimination of benzophenone imine with aminoacetonitrile hydrochloride. The crude product can often be used as it is or it can be recrystallized (Et2O/hexane or CCl4).