CAS 16644-30-7 3-(Chloromethyl)-2-hydroxy-5-nitrobenzaldehyde (HCID 99380)

기본 정보

CAS: 16644-30-7
표준 SMILES: O=Cc1cc([N+](=O)[O-])cc(CCl)c1O
InChIKey: VPZKJFJWKLYFQD-UHFFFAOYSA-N
분자식: C8H6ClNO4
평균 분자량: 215.59 g/mol
단동위원소 질량: 214.99853535

이름 및 식별자

우선 이름: 3-(Chloromethyl)-2-hydroxy-5-nitrobenzaldehyde
IUPAC: 3-(chloromethyl)-2-hydroxy-5-nitrobenzaldehyde
현지명: 3-클로로메틸-5-니트로살리실알데히드
영어명: 3-Chloromethyl-5-nitrosalicylaldehyde
분자식: C8H6ClNO4
분자량: 215.59

이름 및 동의어

3-Chloromethyl-5-nitrosalicylaldehyde16644-30-73-(chloromethyl)-2-hydroxy-5-nitrobenzaldehydeBenzaldehyde, 3-(chloromethyl)-2-hydroxy-5-nitro-Salicylaldehyde, 3-chloromethyl-5-nitro-NSC-221280ZX3AXU63T2DTXSID10168105RefChem:1067024DTXCID0090596885-522-4MFCD00191331

이름 더 보기

3-클로로메틸-5-니트로살리실알데히드Chloromethylnitrosalicyaldehyde3-chloromethyl-5-nitro-salicylaldehyd3-Chloromethyl-5-nitrosalicylaldehyde >3-CHLOROMETHYL-5-NITROSALICYLALDEHYDE 97+%2-Hydroxy-3-chloromethyl-5-nitrobenzaldehyde

3-(Chloromethyl)-5-nitrosalicylaldehyde3-(chloromethyl)-2-hydroxy-5-nitro-benzaldehydeNSC 221280BRN 1879465NSC2212802-Hydroxy-3-(chloromethyl)-5-nitrobenzaldehydeWLN: WNR DQ CVH E1GSCHEMBL4349087

데이터베이스 식별자

CAS: 16644-30-7
PubChem CID: 99380
DTXSID: DTXSID10168105
UNII: ZX3AXU63T2
EC Number: 885-522-4
Nikkaji: J48.297H

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 230

물리화학적 성질

녹는점: 92 °C · 92°C
끓는 점: 372.8 · 372.8±42.0 °C(Predicted)
밀도: 1.55 · 1.550±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 4.37 · 4.37±0.50(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C8H6ClNO4/c9-3-5-1-7(10(13)14)2-6(4-11)8(5)12/h1-2,4,12H,3H2
InChIKey: VPZKJFJWKLYFQD-UHFFFAOYSA-N
SMILES: C(=O)C1=CC([N+]([O-])=O)=CC(CCl)=C1O