기본 정보
- 표준 SMILES
CCC(CO)(CO)[N+](=O)[O-]- InChIKey
YADISKICBOYXFS-UHFFFAOYSA-N- 분자식
- C5H11NO4
- 평균 분자량
- 149.15 g/mol
- 단동위원소 질량
- 149.06880783
이름 및 식별자
- 우선 이름
- 2-Ethyl-2-nitro-1,3-propanediol
- IUPAC
- 2-ethyl-2-nitropropane-1,3-diol
- 현지명
- 2-에틸-2-니트로-1,3-프로판디올
- 영어명
- 2-Ethyl-2-nitro-1,3-propanediol
- 분자식
- C5H11NO4
- 분자량
- 149.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
597-09-1- PubChem CID
- 11696
- DTXSID
DTXSID7041417- ChEMBL
CHEMBL3185030- UNII
- 5243OT5I3L
- EC Number
- 209-893-3
- Nikkaji
- J95.069F
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 86.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 115
실험 및 물리화학적 성질
Physical Description
Liquid
Solid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 55 · 55-56°C
- 끓는 점
- 270.2 °C · 270.2°C (rough estimate)
- 밀도
- 1.3613 · 1.3613 (rough estimate)
- 굴절률
- 1.412 · 1.4120 (estimate)
- 산도 계수 (pKa)
- 12.83 · 12.83±0.10(Predicted)
- EPA
- 2 · 2-Ethyl-2-nitro-1,3-propanediol (597-09-1)
화학적 성질
White, crystalline solid.pH 0.1M aqueous solution 5.48. Soluble in organic solvents; very soluble in water.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 38 of 42 companies (only 9.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 38 of 42 reports by companies.;There is 1 notification provided by 4 of 42 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
규제 정보
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- tsca
- TSCA listed
- risk_code
- 36/37/38
- safety_code
- 26-36
화학 및 산업
용도 및 제조
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Propanediol, 2-ethyl-2-nitro-: ACTIVE
응용 분야
용도Organic synthesis.
공급사3 곳
관련 반응
연결된 노트
불러오는 중…