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1-브로모헥산

1-Bromohexane

HCID 8101
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
111-25-1
표준 SMILES
CCCCCCBr
InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N
분자식
C6H13Br
평균 분자량
165.07 g/mol
단동위원소 질량
164.02006

개요

1-Bromohexane is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)

이름 및 식별자

우선 이름
1-Bromohexane
IUPAC
1-bromohexane
현지명
1-브로모헥산
영어명
1-Bromohexane
분자식
C6H13Br
분자량
165.07

이름 및 동의어

1-BROMOHEXANE111-25-1Hexyl bromiden-Hexyl bromideBromohexane1-Hexyl bromideHexane, 1-bromo-DTXSID4021929WVA0FAX7GANSC-71206DTXCID101929RefChem:75167
이름 더 보기
1-브로모헥산1-브로모헥세인N-BROMOHEXANEHexylbromid1-Bromohexane 98% For Synthesis1-Bromhexan1-bromo-hexanJACS-111-25-1
203-850-2Pentane, bromomethyl-6-bromohexane1-bromo-hexane1-bromohexan1-bromo-n-hexaneMFCD000002711-BroMohexane--d2

데이터베이스 식별자

CAS
111-25-1
PubChem CID
8101
DTXSID
DTXSID4021929
ChEMBL
CHEMBL3187491
UNII
WVA0FAX7GA
EC Number
203-850-2
Nikkaji
J1.986K

물성

구조 계산 물성

XLogP
3.8
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
4
무거운 원자 수
7
형식 전하
0
복잡도
27.4

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
LogP3.8
Density1.1744 @ 20°C
Boiling Point155.3 °C @760 [mm Hg]
Melting Point-84.7 °C
Vapor Pressure3.9 [mmHg]
Physical Description · 2건

Liquid

Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
85 °C · −85 °C(lit.)
끓는 점
154 · 154-158 °C(lit.)
밀도
1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
증기 밀도
5.7 · 5.7 (vs air)
증기압
10 mm · <10 mm Hg ( 20 °C)

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 202 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Hexane, 1-bromo-

Hexane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1-bromo- 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)

REACH registered substance: 1-bromohexane (EC: 203-850-2)

1-Bromohexane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and mucous membrane irritant; [Alfa Aesar MSDS] See 1-Bromopropane and 2-Bromopentane.
Hazard Classes and CategoriesFlam. Liq. 3 (99.5%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

120 [mg/m3]

1300 [mg/m3]

7600 [mg/m3]

독성 정보

Treatment · 1건

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)

용도 및 제조

UsesIt is used to manufacture pharmaceuticals and organic chemicals. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock.
U.S. Production2023: <50,000 lb
General Manufacturing InformationHexane, 1-bromo-: ACTIVE

응용 분야

용도1-Bromohexane is utilized in the preparation of pharmaceuticals and organic chemicals. It is involved in Grignard reactions as an alkylating agent and in the synthesis of bromo-cyclic compounds.

상·하류 제품 정보

상류 원료

클로로헥산

하류 제품

디에틸렌글리콜모노노르말헥실에테르TRIHEXYLPHOSPHINE1-헥산 설폰산, 나트륨 염Sodium 1-hexanesulfonate monohydrate

관련 반응

415건
반응 기록 만들기
HRID 5619 반응식
HRID 5619반응물로uspto-grants-1993_09
HRID 5623 반응식
HRID 5623반응물로uspto-grants-1993_09
HRID 11741 반응식
HRID 11741반응물로uspto-grants-2006_08
HRID 12062 반응식
HRID 12062반응물로uspto-grants-2010_06
HRID 36469 반응식
HRID 36469반응물로uspto-grants-1995_05
HRID 65067 반응식
HRID 65067반응물로uspto-grants-1986_09
HRID 86502 반응식
HRID 86502반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 88675 반응식
HRID 88675반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
1 / 52 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
굴절률
20 · n20/D 1.448(lit.)
인화점
135 °F · 135 °F
저장 조건
30 °C · Store below +30°C.
용해도
1 g/L · <1g/L
물리적 상태
액체
색상
투명한
수용성
물과 섞이지 않습니다.
비열
1.24 J/ · Cp(liquid): 1.24 J/(g·K), at 25℃
BRN
1731290 · 1731290
Henry's Law Constant
3 · 3.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant
5.8 · 5.8(24℃)
안정성
안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다. 타기 쉬운.
InChI
1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N
SMILES
CCCCCCBr
NIST
1 · Hexane, 1-bromo-(111-25-1)
EPA
1 · Hexane, 1-bromo- (111-25-1)

화학적 성질

1-Bromohexane is a colourless liquid organohalide. It is a solvent that is frequently used in grignard reactions. It is also used as Intermediate, for introduction of hexyl group.

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

Health Effects · 1건

Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (L625, L626, L627)

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L626) ; inhalation (L626) ; dermal (L626)
Toxicity Summary · 1건

Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543)

Signs and Symptoms · 1건

Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (L626, L627)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Toxicity DataLC50 (rat) = 550,000 mg/m3/30min

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
MO0925000
ridadr
UN 1993 3/PG 3
독성
LD50 orally in Rabbit: > 2000 mg/kg
HS 번호
29033036
risk_code
36/37/38-10
hazard_code
Xi
safety_code
26-36-16
포장분류
III
위험 등급
3
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스
3 - Flammable liquids
1-(3 5-Dimethoxyphenyl)heptan-1-one 96
(N-헥실)트리메틸암모늄브로마이드
헥실데카논산
1-(4-브로모페닐)헥산
Benzenethiol, 4-(hexyloxy)-
2,5-Dibromo-3-hexylthiophene
7-Tridecanol
4,4-Dihexyl-4H-cyclopenta[1,2-b:5,4-b']dithiophene
3-Hexylthiophene
3-브로모헥산
3-(hexyloxy)benzaldehyde