기본 정보
- CAS
1772-25-4- 표준 SMILES
N#CCCCC(C#N)CCC#N- InChIKey
LNLFLMCWDHZINJ-UHFFFAOYSA-N- 분자식
- C9H11N3
- 평균 분자량
- 161.2 g/mol
- 단동위원소 질량
- 161.09529735
이름 및 식별자
- 우선 이름
- 1,3,6-Hexanetricarbonitrile
- IUPAC
- hexane-1,3,6-tricarbonitrile
- 현지명
- 1,3,6-헥사네트라카보니트릴
- 영어명
- 1,3,6-Hexanetricarbonitrile
- 분자식
- C9H11N3
- 분자량
- 161.2
이름 및 동의어
1,3,6-Hexanetricarbonitrile1772-25-4hexane-1,3,6-tricarbonitrile1,3,6-TRICYANOHEXANE4-CyanosuberonitrileMFCD00129792DTXSID4041234SJY3YNQ3SIHSDB 5855UNII-SJY3YNQ3SIEINECS 217-199-7SCHEMBL1323168
이름 더 보기
1,3,6-헥사네트라카보니트릴HTCN1,3,6-Hexane Nitrile1,3,6-Hexanetricyanide1,3,6-Hexanetrinitrile1,3,6-Hexanetricarbonitrile>1,3,6-HEXANETRICARBONITRILE (HTCN)(+/-)-1,3,6-HEXANETRICARBONITRILE, TECH. , 80+%
CHEMBL3183751DTXCID2021234Tox21_300976AKOS0221827011,3,6-TRICYANOHEXANE [HSDB]s12371NCGC00248239-01NCGC00254878-01
데이터베이스 식별자
- CAS
1772-25-4- PubChem CID
- 15678
- DTXSID
DTXSID4041234- ChEMBL
CHEMBL3183751- UNII
- SJY3YNQ3SI
- EC Number
- 217-199-7
- Nikkaji
- J27.810F
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 71.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 253
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
Physical Description
CBI
Liquid; [MSDSonline]
물리화학적 성질
- 끓는 점
- 255 · 255-260 °C2 mm Hg(lit.)
- 밀도
- 1.04 g/mL · 1.04 g/mL at 25 °C(lit.)
- 증기압
- 2 Pa · 2Pa at 25℃
- 굴절률
- 20 · n20/D 1.466(lit.)
- 인화점
- 185 °F · 185 °F
- 저장 조건
- Store at room temperature
- 물리적 상태
- 투명한 액체
- 색상
- Light yellow to Yellow to Orange
- 냄새
- Sweet odor
- 수용성
- 16.85 g/L · 16.85g/L at 20℃
- InChI
- InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
- InChIKey
- LNLFLMCWDHZINJ-UHFFFAOYSA-N
- SMILES
- C(C#N)CC(C#N)CCCC#N
- LogP
- -0.34 at · -0.34 at 30℃
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
1,3,6-Hexanetricarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,6-Hexanetricarbonitrile 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)
Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/33362
Hazards SummaryMay cause irritation; Targets kidneys and nerves; Harmful by ingestion and inhalation; [Aldrich MSDS] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
독성 정보
Adverse EffectsOther Poison - Chemical Asphyxiant
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- HS 번호
- 29269090
- risk_code
- 20/22
- hazard_code
- Xn
화학 및 산업
용도 및 제조
Uses
Not commercially used or produced in the US; [HSDB]
NO EVIDENCE OF COMMERCIAL USE IN U.S.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 550,000 - <1,000,000 lb
(1979) NOT PRODUCED COMMERCIALLY IN U.S.
(1981) NOT PRODUCED COMMERCIALLY IN U.S.
Industry UsesOther
Methods of ManufacturingREACTION OF 1,3,6-TRICHLOROHEXANE WITH SODIUM CYANIDE (LABORATORY SYNTHESIS)
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3,6-Hexanetricarbonitrile: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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