Diphenyl N-Cyanocarbonimidate

HCID 688090CAS 79463-77-7

기본 정보

표준 SMILES: N#CN=C(Oc1ccccc1)Oc1ccccc1
InChIKey: SLIKWVTWIGHFJE-UHFFFAOYSA-N
분자식: C14H10N2O2
평균 분자량: 238.24 g/mol
단동위원소 질량: 238.07422756

이름 및 식별자

우선 이름: Diphenyl N-Cyanocarbonimidate
IUPAC: diphenoxymethylidenecyanamide
영어명: Diphenyl N-cyanocarbonimidate
분자식: C14H10N2O2
분자량: 238.24

이름 및 동의어

Diphenyl N-cyanocarbonimidateDiphenyl cyanocarbonimidatediphenoxymethylenecyanamideDTXSID70350786EC 427-300-8RefChem:588833DTXCID10301853427-300-8628-090-279463-77-7diphenoxymethylidenecyanamideMFCD00010380

이름 더 보기

SKL316AURORA KA-4382N-cyanocarbonimidateDiphenylN-CyanocarbonimideN-CYANODIPHENYLIMIDOCARBONATEDiphenylcyanocarbonimidate,97%

Cyanocarbonimidia acid diphenyl aestercyano(diphenoxymethylidene)aminediphenylcyanocarbonimidatediphenyl cyancarbonimidateMaybridge1_007626diphenyl-N-cyanoimidocarbonateN-Cyano-diphenyl imidocarbonateHMS563C14

데이터베이스 식별자

CAS: 79463-77-7
PubChem CID: 688090
DTXSID: DTXSID70350786
EC Number: 427-300-8、628-090-2
Nikkaji: J995.321C

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 54.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 298

물리화학적 성질

녹는점: 155 · 155-158 °C (lit.)
끓는 점: 380.84 °C · 380.84°C (rough estimate)
밀도: 1.1907 · 1.1907 (rough estimate)
굴절률: 1.65 · 1.6500 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: -2 · sol THF, propan-2-ol.
물리적 상태: 푹신한 가루
산도 계수 (pKa): -6.7 · -6.70±0.50(Predicted)
색상: 하얀색
수용성: 물에 불용성.
BRN: 4254248 · 4254248
InChI: InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H
InChIKey: SLIKWVTWIGHFJE-UHFFFAOYSA-N
SMILES: C(=N/C#N)(/OC1=CC=CC=C1)\OC1=CC=CC=C1

화학적 성질

white fluffy powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Danger

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4452

Hazard Classes and Categories · 4건

Acute Tox. 4 (86.7%)

Eye Dam. 1 (100%)

Eye damage - category 1

Eye Dam. 1

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-21
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Diphenyl N-cyanocarbonimidate has been used in the preparation of N-substituted 2-amino-4H-3,1-benzoxazines, cyanoguanidine derivatives, oxadiazoles.

용도Diphenyl Cyanocarbonimidate (DPCC) is used for preparation of heterocycles, 1,2,4-triazoles, 4-oxa-1,3-diazoles, benzimidazoles, hexahydropyrimidines, and hydroquinazolines; synthesis of O-phenylisoureas, N-cyanoguanidines, and guanidines; modification of peptides; reverse electron demand Diels-Alder heterodieneophile.