CAS 113020-21-6 1-(Methoxycarbonyl)cyclopropane-1-carboxylic acid (HCID 13861823)

기본 정보

CAS: 113020-21-6
표준 SMILES: COC(=O)C1(C(=O)O)CC1
InChIKey: IZYOHLOUZVEIOS-UHFFFAOYSA-N
분자식: C6H8O4
평균 분자량: 144.12 g/mol
단동위원소 질량: 144.04225874

이름 및 식별자

우선 이름: 1-(Methoxycarbonyl)cyclopropane-1-carboxylic acid
IUPAC: 1-methoxycarbonylcyclopropane-1-carboxylic acid
현지명: 1,1-사이클로프로판디카르복실산모노메틸에스테르
영어명: 1,1-Cyclopropanedicarboxylic acid monomethyl ester
분자식: C6H8O4
분자량: 144.13

이름 및 동의어

113020-21-61-(methoxycarbonyl)cyclopropane-1-carboxylic acidDTXSID90551394RefChem:226777DTXCID80502178681-302-51-(methoxycarbonyl)cyclopropanecarboxylic acid1,1-Cyclopropanedicarboxylic acid monomethyl esterMFCD068004961-methoxycarbonylcyclopropanecarboxylic acidCyclopropane-1,1-dicarboxylic acid, methyl ester1-methoxycarbonylcyclopropane-1-carboxylic acid

이름 더 보기

1,1-사이클로프로판디카르복실산모노메틸에스테르Oliceridine Impurity 23Cyclopropane-1,1-dicarboxylicacid,MethyCyclopropyl -1, 1-diformate mono-tyrosol1,1-Cyclopropanedicarboxylic acid-1-methyl eMonomethyl 1,1-cyclopropyl dicarboxylic acid1,1-CYCLOPROPANEDICARBOXYLIC ACID-1-METHYL ESTER

Cyclopropane-1,1-dicarboxylic acid mono methyl esterCyclopropane-1,1-dicarboxylic acid monomethyl ester1,1-Cyclopropanedicarboxylic acid, monomethyl estercyclopropane-1,1-dicarboxylic acid methyl esterRP5M3F4XJ9SCHEMBL71320IZYOHLOUZVEIOS-UHFFFAOYSA-NCS-M3308

데이터베이스 식별자

CAS: 113020-21-6
PubChem CID: 13861823
DTXSID: DTXSID90551394
UNII: RP5M3F4XJ9
EC Number: 681-302-5
Nikkaji: J192.717E

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 180

물리화학적 성질

녹는점: 47 · 47-51°C
끓는 점: 85 · 85-87°C/0.2mm
밀도: 1.419 · 1.419
인화점: 104 °C · 104 °C
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정질 고체
산도 계수 (pKa): 3.37 · 3.37±0.20(Predicted)
색상: 하얀색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C6H8O4/c1-10-5(9)6(2-3-6)4(7)8/h2-3H2,1H3,(H,7,8)
InChIKey: IZYOHLOUZVEIOS-UHFFFAOYSA-N
SMILES: C1(C(O)=O)(C(OC)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

안전 데이터

wgk: WGK 3
ridadr: UN2811
HS 번호: 2917200090
risk_code: 25-52
hazard_code: Xi,T
safety_code: 45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects