2-에틸-2-니트로-1,3-프로판디올

2-Ethyl-2-nitro-1,3-propanediol

HCID 11696CAS 597-09-1

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

2-ETHYL-2-NITRO-1,3-PROPANEDIOL597-09-12-Nitro-2-ethyl-1,3-propanediol1,3-Propanediol, 2-ethyl-2-nitro-2-Ethyl-2-nitropropanediolDTXSID7041417NSC 2024EINECS 209-893-3UNII-5243OT5I3LBRN 1705448AI3-022575243OT5I3L
이름 더 보기
2-에틸-2-니트로-1,3-프로판디올NEPDAURORA KA-5722-ethyl-2-nitro-3-propanediol2-ethyl-2-nitropropan-1,3-diol2-ethyl-2-nitropropane-1,3-diol
NSC-2024DTXCID50214174-01-00-02550 (Beilstein Handbook Reference)ETHYL-2-NITRO-1,3-PROPANEDIOL, 2-2Ethyl2nitropropanediolRefChem:868762Ethyl2nitropropane1,3diol2Nitro2ethyl1,3propanediol

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

실험 및 물리화학적 성질

Vapor Pressure0.0000865 [mmHg]
Physical Description · 2건

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 · 3건

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 · 2건

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Trimethylolethane trinitrate. See 2-Hydroxymethyl-2-nitro-1,3-propanediol.
Hazard Classes and CategoriesNot Classified

규제 정보

Regulatory Information · 2건

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

U.S. Production2023: 210,296 lb;2022: 285,812 lb;2021: 60,438 lb
Industry UsesIntermediate
General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

1,3-Propanediol, 2-ethyl-2-nitro-: ACTIVE

응용 분야

용도Organic synthesis.

공급사3 곳

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]

관련 반응

3건

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