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1-니트로헥산

1-Nitrohexane

HCID 12589
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
25495-95-8
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

1-NITROHEXANE646-14-0NitrohexaneHexane, 1-nitro-1-nitro-hexaneHexane, nitro-CCRIS 6262UNII-18XLQ74WTH18XLQ74WTHEINECS 211-467-7DTXSID302575825495-95-8
이름 더 보기
1-니트로헥산1-Nitrohexane 98%1-NITROHEXANE, STANDARD FOR GC
NITROHEXANE, 1-DTXCID605758CHEBI:89185FEYJIFXFOHFGCC-UHFFFAOYSA-N-NITROHEXANERefChem:76592211-467-7FEYJIFXFOHFGCC-UHFFFAOYSA-N

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 물성보충 중

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

SpringerMaterials PropertiesOptical coefficient
Density0.939 (NTP, 1992) - Less dense than water; will float
SolubilityInsoluble (NTP, 1992)
Boiling Point356 to 358 °F at 760 mmHg (NTP, 1992)
Physical Description1-nitrohexane is a clear colorless liquid. Insoluble in water. (NTP, 1992)

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 · n 20/D 1.423 (lit.)
인화점
73 °C · 73 °C - closed cup
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

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available. It is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1건

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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

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.

상·하류 제품 정보

하류 제품

펜틸이소티오시아네이트N,N-디메틸헥실아민

관련 반응

17건
반응 기록 만들기
HRID 65299 반응식
HRID 65299생성물로uspto-grants-1986_09
HRID 665917 반응식
HRID 665917반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 734774 반응식
HRID 734774반응물로uspto-grants-2009_09
HRID 929413 반응식
HRID 929413반응물로uspto-grants-2016_03
HRID 936826 반응식
HRID 936826반응물로Validation data from https://doi.org/10.1039/C8SC04228D
HRID 979355 반응식
HRID 979355생성물로uspto-grants-1987_05
HRID 1267229 반응식
HRID 1267229반응물로uspto-grants-2003_04
HRID 1267232 반응식
HRID 1267232반응물로uspto-grants-2003_04
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
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 보호

Fire FightingFires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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.

Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE) · 1건

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