기본 정보
- 표준 SMILES
CCCCCC[N+](=O)[O-]- InChIKey
FEYJIFXFOHFGCC-UHFFFAOYSA-N- 분자식
- C6H13NO2
- 평균 분자량
- 131.17 g/mol
- 단동위원소 질량
- 131.09462866
개요
1-nitrohexane is a clear colorless liquid. Insoluble in water. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 1-Nitrohexane
- IUPAC
- 1-nitrohexane
- 현지명
- 1-니트로헥산
- 영어명
- 1-NITROHEXANE
- 분자식
- C6H13NO2
- 분자량
- 131.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
25495-95-8、646-14-0- PubChem CID
- 12589
- DTXSID
DTXSID3025758- ChEMBL
CHEMBL1234594- ChEBI
CHEBI:89185- UNII
- 18XLQ74WTH
- EC Number
- 211-467-7
- Nikkaji
- J95.681C
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 45.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 77.6
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 23.5 °C · 23.5°C (estimate)
- 끓는 점
- 91 · 91-92 °C/24 mmHg (lit.)
- 밀도
- 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.423(lit.)
- 인화점
- 72 °C · 72 °C
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 에 용해됨디클로로메탄, 클로로포름, 에틸아세테이트, 메탄올
- 산도 계수 (pKa)
- 8.65 · 8.65±0.29(Predicted)
- 물리적 상태
- 투명한 무색 액체
- BRN
- 1749466 · 1749466
- Henry's Law Constant
- 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- 안정성
- 안정적인. 강염기, 강산화제와 호환되지 않습니다.
- InChI
- 1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
- InChIKey
- FEYJIFXFOHFGCC-UHFFFAOYSA-N
- SMILES
- CCCCCC[N+]([O-])=O
- EPA
- 1 · 1-Nitrohexane (646-14-0)
화학적 성질
Colourless Liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
Nitroalkanes, such as 1-NITROHEXANE, range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. Nitroalkanes are milder oxidizing agents, but still react violently with reducing agents at higher temperature and pressures. Nitroalkanes react with inorganic bases to form explosive salts. The presence of metal oxides increases the thermal sensitivity of nitroalkanes. Nitroalkanes with more than one nitro group are generally explosive. Nitroalkanes are insoluble in water. Flammable/combustible material. May be ignited by heat, sparks or flames.
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)
안전 데이터
- wgk
- 3
- ridadr
- 2810
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- F 고인화성물질
- 8
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도1-Nitrohexane is used in method for preparing amine by reducing nitro compound with pinacolborane under catalysis of cyclic (alkyl) (amino) carbene chromium complex.
일반 설명Clear colorless liquid. Insoluble in water.
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