Methylcarbamoyl chloride

HCID 80931CAS 6452-47-7

기본 정보

표준 SMILES: CNC(=O)Cl
InChIKey: GRRYSIXDUIAUGY-UHFFFAOYSA-N
분자식: C2H4ClNO
평균 분자량: 93.51 g/mol
단동위원소 질량: 92.99814143

이름 및 식별자

우선 이름: Methylcarbamoyl chloride
IUPAC: N-methylcarbamoyl chloride
영어명: Methylaminoformyl chloride
분자식: C2H4ClNO
분자량: 93.51

이름 및 동의어

6452-47-7Methylcarbamoyl chlorideEINECS 229-253-7NSC 133003DTXSID60214787RefChem:158151DTXCID90137278229-253-7Methylaminoformyl chlorideN-methylcarbamoyl chloridemethylcarbamic chlorideMethylcarbamoylchloride

이름 더 보기

N-MethylchloroformamidemethylamineylformylchloroN-(Chloroformyl)methylamineMethylcarbamic acid chloride

Carbamic chloride, methyl-N-Methylaminoformyl chlorideMethylcarbamic Chloride; N-Methylcarbamoyl Chloride; NSC 133003methylcarbamicchloridemethylcarbamyl chlorideMethylaminoformylchlorideethylaminoformyl chlorideN-Methylcarbamic chloride

데이터베이스 식별자

CAS: 6452-47-7
PubChem CID: 80931
DTXSID: DTXSID60214787
EC Number: 229-253-7
Nikkaji: J23.393E

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 5
형식 전하: 0
복잡도: 44.9

물리화학적 성질

녹는점: 45 °C · 45°C
끓는 점: 93 °C · 93°C (dec.)
밀도: 1.185 · 1.185±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 아세토니트릴, 클로로포름(약간 용해됨), DMSO에 용해됨
산도 계수 (pKa): 10.67 · 10.67±0.46(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
안정성: 공기 민감성, 흡습성, 수분 민감성, 휘발성
InChI: InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5)
InChIKey: GRRYSIXDUIAUGY-UHFFFAOYSA-N
SMILES: C(Cl)(=O)NC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methylcarbamoyl Chloride is used as a reagent in the synthesis of acylprolinamides as a new class of peptide deformylase inhibitors with in vivo antibacterial activity. Methylcarbamoyl Chloride is also used as a reagent in the synthesis of carbamate derivatives as potential dual-binding site acetylcholinesterase inhibitors.