기본 정보
- CAS
630-18-2- 표준 SMILES
CC(C)(C)C#N- InChIKey
JAMNHZBIQDNHMM-UHFFFAOYSA-N- 분자식
- C5H9N
- 평균 분자량
- 83.13 g/mol
- 단동위원소 질량
- 83.07349929
이름 및 식별자
- 우선 이름
- Pivalonitrile
- IUPAC
- 2,2-dimethylpropanenitrile
- 현지명
- 트리메틸아세토니트릴
- 영어명
- Trimethylacetonitrile
- 분자식
- C5H9N
- 분자량
- 83.13
이름 및 동의어
TRIMETHYLACETONITRILEPivalonitrile630-18-22,2-DimethylpropanenitrilePropanenitrile, 2,2-dimethyl-EINECS 211-133-02,2-Dimethyl-propionitrileAI3-33242(CH3)3C-CNDTXSID7060887RefChem:174623DTXCID8043608
이름 더 보기
트리메틸아세토니트릴파이발로니트릴TrimethylacetonitrilPivalonitrilPivalic nitrilePivalonitrile>tert.-ButylcyanidPivalinsαurenitril
211-133-0InChI=1/C5H9N/c1-5(2,3)4-6/h1-3HJAMNHZBIQDNHMM-UHFFFAOYSA-Ntert-Butyl cyanide2,2-Dimethylpropionitriletert-Butylnitrile2-Cyano-2-methylpropaneTrimethyl acetonitrile
데이터베이스 식별자
- CAS
630-18-2- PubChem CID
- 12416
- DTXSID
DTXSID7060887- UNII
- AQD7ZXJ3PR
- EC Number
- 211-133-0
- Nikkaji
- J6.890J
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 77
실험 및 물리화학적 성질
Physical DescriptionColorless liquid; mp = 16-18 deg C; [MSDSonline]
Kovats Retention Index657.6
물리화학적 성질
- 녹는점
- 15 · 15-16 °C (lit.)
- 끓는 점
- 105 · 105-106 °C (lit.)
- 밀도
- 0.752 g/mL · 0.752 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.377(lit.)
- 인화점
- 40 °F · 40 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 액체
- 색상
- 무색의
- 수용성
- 에탄올, 아세톤, 톨루엔과 혼합 가능. 물과 약간 섞임.
- 비열
- 2.16 J/ · Cp(liquid): 2.16 J/(g·K), at 25℃
- BRN
- 1361449 · 1361449
- Dielectric constant
- 20.09 · 20.09
- InChI
- InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
- InChIKey
- JAMNHZBIQDNHMM-UHFFFAOYSA-N
- SMILES
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H301 (88%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (12%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (88%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (12%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (12%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (88%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Chemical: Propanenitrile, 2,2-dimethyl-
Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25033
Hazards SummaryAn irritant; Can be absorbed through skin; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 3 (88%)；Acute Tox. 4 (12%)；Acute Tox. 3 (88%)；Acute Tox. 4 (10%)；Skin Irrit. 2 (12%)；Eye Irrit. 2A (12%)；Acute Tox. 3 (88%)；Acute Tox. 4 (10%)；STOT SE 3 (10%)
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanenitrile, 2,2-dimethyl-: ACTIVE
응용 분야
개요Trimethylacetonitrile is a colorless and transparent liquid with high polarity and solubility. Its dielectric constant varies with temperature and frequency. At room temperature, the dielectric constant of trimethylacetonitrile is approximately 37.5, which gradually decreases at high temperatures. The high dielectric constant of trimethylacetonitrile makes it widely used in the field of electrochemistry. For example, in electrochemical reactions, trimethylacetonitrile can be used as a solvent and electrolyte to improve the efficiency and rate of the reaction. At the same time, trimethylacetonitrile can also be used as a dielectric for capacitors, to store charge and energy.
용도Trimethylacetonitrile used as a solvent and as a labile ligand in coordination chemistry. It is also used as an intermediate in organic synthesis. It is used in the presence of titanium(II) chloride and zinc to undergoes reductive coupling reaction of aromatic and aliphatic ketones including acyclic aliphatic ketones to give the corresponding pinacols.
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