1-Cyanocyclopropanecarboxylic acid

HCID 2733259CAS 6914-79-0

기본 정보

표준 SMILES: N#CC1(C(=O)O)CC1
InChIKey: KSJJMSKNZVXAND-UHFFFAOYSA-N
분자식: C5H5NO2
평균 분자량: 111.1 g/mol
단동위원소 질량: 111.0320284

이름 및 식별자

우선 이름: 1-Cyanocyclopropanecarboxylic acid
IUPAC: 1-cyanocyclopropane-1-carboxylic acid
영어명: 1-Cyano-1-cyclopropanecarboxylic acid
분자식: C5H5NO2
분자량: 111.1

이름 및 동의어

1-cyanocyclopropanecarboxylic acid6914-79-01-cyanocyclopropane-1-carboxylic AcidDTXSID70369813RefChem:431553DTXCID30320849625-962-41-Cyano-1-cyclopropanecarboxylic acid1-Cyano-cyclopropanecarboxylic acidMFCD00190651cyanocyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-cyano-

이름 더 보기

TIMTEC-BB SBB0066702-CYANO-2-CYCLOPROPYLACETIC ACID1-CYANO-1-CYCLOPROPAN CARBOXYLICACID1-Cyanocycllopropanecarboxylic Acid1-Cyano-1-cyclopropanecarboxylic acid 97%1-CYANO-1-CYCLOPROPANECARBOXYLIC ACID, 9 7%

Cyclopropane, 4SCHEMBL248308CHEMBL2477651-cyanocyclopropanecarboxylicacidSCHEMBL17224935SCHEMBL28622547BDBM821431-cyano-1-cyclopropanecarboxylate

데이터베이스 식별자

CAS: 6914-79-0
PubChem CID: 2733259
DTXSID: DTXSID70369813
ChEMBL: CHEMBL247765
EC Number: 625-962-4
Nikkaji: J1.220.391H

물성

구조 계산 물성

XLogP: 0
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 140 °C · 140 °C (lit.)
끓는 점: 142 °C · 142 °C
밀도: 1.3113 · 1.3113 (rough estimate)
굴절률: 1.426 · 1.4260 (estimate)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.31 · 2.31±0.20(Predicted)
InChI: 1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChIKey: KSJJMSKNZVXAND-UHFFFAOYSA-N
SMILES: OC(=O)C1(CC1)C#N

화학적 성질

white to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29269090
risk_code: 20/21/22-34
hazard_code: C
safety_code: 26-27-36/37/39-45-25
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도1-Cyano-1-cyclopropanecarboxylic acid may be used in the synthesis of amidine-based nanomolar sphingosine kinase1 subtype-selective inhibitors.

일반 설명1-Cyano-1-cyclopropanecarboxylic acid (1-Cyanocyclopropanecarboxylic acid) is a substituted cyclopropane. It is the intermediate formed during homoconjugate addition of nucleophiles to cyclopropane-1,1-dicarboxylate derivative.