기본 정보
- 표준 SMILES
O=[N+]([O-])C1CCCCC1- InChIKey
NJNQUTDUIPVROZ-UHFFFAOYSA-N- 분자식
- C6H11NO2
- 평균 분자량
- 129.16 g/mol
- 단동위원소 질량
- 129.07897859
개요
Nitrocyclohexane is a colorless liquid. (EPA, 1998)
이름 및 식별자
- 우선 이름
- Nitrocyclohexane
- IUPAC
- nitrocyclohexane
- 현지명
- 헥사하이드로니트로벤젠
- 영어명
- Nitrocyclohexane
- 분자식
- C6H11NO2
- 분자량
- 129.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1122-60-7- PubChem CID
- 14285
- DTXSID
DTXSID6061529- ChEMBL
CHEMBL4590012- ChEBI
CHEBI:74164- UNII
- LL1X024M73
- EC Number
- 214-354-0
- Nikkaji
- J72.712A
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 45.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 102
실험 및 물리화학적 성질
Chemical Classes
Nitrogen Compounds -> Nitros, Aliphatic
Flammable agents - 2nd degree
Density
1.061 at 68 °F (EPA, 1998) - Denser than water; will sink
1.0610 at 20 °C/4 °C
1.0610 @ 20°C
Boiling Point
401.9 °F at 768 mmHg (EPA, 1998)
205.5 °C at 768 mm Hg
205.5 °C @760 [mm Hg]
Melting Point
-29 °F (EPA, 1998)
Freezing point: -34 °C
-34 °C
Physical Description
Nitrocyclohexane is a colorless liquid. (EPA, 1998)
Colorless liquid; [CAMEO] Pale yellow liquid; [MSDSonline]
물리화학적 성질
- 녹는점
- 34 °C · −34 °C(lit.)
- 끓는 점
- 205.5 · 205.5-206 °C768 mm Hg(lit.)
- 밀도
- 1.061 g/mL · 1.061 g/mL at 25 °C(lit.)
- 증기 밀도
- 4.46 · 4.46 (vs air)
- 증기압
- 768 mm · 768 mm Hg ( 205 °C)
- 굴절률
- 20 · n20/D 1.462(lit.)
- 인화점
- 166 °F · 166 °F
- 저장 조건
- 2 · Storage temp. 2-8°C
- 용해도
- 알코올에 용해됨
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 8.44 · 8.44±0.20(Predicted)
- 색상
- Light orange to Yellow to Green
- Henry's Law Constant
- 2.4 · 2.4×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- EPA
- Nitrocyclohexane (1122-60-7)
화학적 성질
Nitrocyclohexane is a highly flammable, colorless liquid.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazards Summary
No reports of human poisoning cases found; Causes seizures and liver injury in animal studies; [HSDB] At lethal concentrations, inhalation causes excitement, somnolence, muscle contractions, and fatty liver degeneration in mice; Causes convulsions in rats after feeding lethal doses; [RTECS] A strong oxidizing agent; [CAMEO] Highly toxic by inhalation; Effects in high-dose animal studies include convulsions; An irritant; [MSDSonline]
Special Reports
USEPA; Chemical Profile: Nitrocyclohexane (1985). Chemical safety information sheet on nitrocyclohexane.
Loefroth G et al; Prog Clin Biol Res 209B: 149-55 (1986). Structure-activity relationship of nitroalkane-induced mutagenicity in the Ames Salmonella assay.
Reactivity Profile
Nitroalkanes, such as NITROCYCLOHEXANE, 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.
Hazard Classes and Categories
Acute Tox. 3 (100%)
Flammable agents - 2nd degree, Reactive agents - 2nd degree
안전 및 보호
Fire Fighting
(Non-Specific -- Poisonous Liquid, n.o.s.) Move container from fire area if you can do it without risk. Keep unnecessary people away; isolate hazard area and deny entry. Stay upwind; keep out of low areas. Wear positive pressure breathing apparatus and special protective clothing.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Protective Action Criteria (PAC)
0.026 [ppm]
0.28 [ppm]
7.4 [ppm]
Personal Protective Equipment (PPE)
For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GV6600000
- ridadr
- UN 3382 6.1/PG 1
- HS 번호
- 29049090
- risk_code
- 23/24/25-36/37/38
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 유해 물질 데이터
- 1122-60-7(Hazardous Substances Data)
화학 및 산업
용도 및 제조
응용 분야
일반 설명Colorless liquid.
상·하류 제품 정보
상류 원료
하류 제품
공급사45 곳
추가 설명
정의ChEBI: A C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group.
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