Methyl 2-chloroacetoacetate (HCID 107332)

이름 및 식별자

우선 이름: Methyl 2-chloroacetoacetate
IUPAC: methyl 2-chloro-3-oxobutanoate
영어명: Methyl 2-chloroacetoacetate
분자식: C5H7ClO3
분자량: 150.56

이름 및 동의어

Methyl 2-chloroacetoacetate4755-81-1Butanoic acid, 2-chloro-3-oxo-, methyl ester2-Chloroacetoacetic Acid Methyl EsterEINECS 225-286-609T3687932DTXSID10884111METHYL 2-CHLORO-3-OXOBUTYRATEMETHYL .ALPHA.-CHLOROACETOACETATERefChem:814320DTXCID901023581METHYL ALPHA-CHLOROACETOACETATE

이름 더 보기

Apixaban Impurity 2102-chloro acetylacetateMethyle2-chloroacetoacetateMETHYL 2-CHLORO-3-OXOBUTANATEMethyl 2-chloroacetoacetate,95%Methyl 2-Chloroacetoacetate >methyl alpha-chloroacetoacetateChloroacetoaceticacidmethylester

225-286-6Methyl 2-chloro-3-oxobutanoatemethyl-2-chloroacetoacetateMFCD00008757UNII-09T36879322-chloro-3-oxo-butyric acid methyl ester2-Aminobenzoesaure2-chloro-3-oxobutyric acid methyl ester

데이터베이스 식별자

CAS: 4755-81-1
PubChem CID: 107332
DTXSID: DTXSID10884111
UNII: 09T3687932
EC Number: 225-286-6
Nikkaji: J24.755C

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 132

물리화학적 성질

녹는점: -33 · -33--32.7 °C (lit.)
끓는 점: 137 °C · 137 °C (lit.)
밀도: 1.236 g/mL · 1.236 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.446(lit.)
인화점: 161 °F · 161 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 액체
산도 계수 (pKa): 7.89 · 7.89±0.46(Predicted)
색상: 맑은 노란색
수용성: 50 g/L · 50g/L(20℃)
Henry's Law Constant: 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
InChIKey: GYQRIAVRKLRQKP-UHFFFAOYSA-N
SMILES: COC(=O)C(Cl)C(C)=O
NIST: 2 · Butanoic acid, 2-chloro-3-oxo-, methyl ester(4755-81-1)
EPA: 2 · Methyl 2-chloroacetoacetate (4755-81-1)

화학적 성질

CLEAR YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Butanoic acid, 2-chloro-3-oxo-, methyl ester

Methyl 2-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
HS 번호: 29183000
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn
safety_code: 26-27-28-36/37/39-37/39
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationButanoic acid, 2-chloro-3-oxo-, methyl ester: ACTIVE

응용 분야

용도Methyl 2-chloroacetoacetate was used in one-pot synthesis of 2-arylimidazole-4-carboxylic acids. It was also used in synthesis of 3,5-disubstituted 1,2,4-triazoles.