브롬화옥틸
1-Bromooctane
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기본 정보
- CAS
111-83-1- 표준 SMILES
CCCCCCCCBr- InChIKey
VMKOFRJSULQZRM-UHFFFAOYSA-N- 분자식
- C8H17Br
- 평균 분자량
- 193.12 g/mol
- 단동위원소 질량
- 192.05136
이름 및 식별자
- 우선 이름
- 1-Bromooctane
- IUPAC
- 1-bromooctane
- 현지명
- 브롬화옥틸
- 영어명
- 1-Bromooctane
- 분자식
- C8H17Br
- 분자량
- 193.12
이름 및 동의어
1-Bromooctane111-83-1n-Octyl bromideOctyl bromide1-OctylbromideOctane, 1-bromo-1-Bromo-octanebromooctanen-octylbromide1-octyl bromideMFCD00000276DTXSID3021938
이름 더 보기
1-브로모옥테인브로모옥탄브롬화옥틸1-bromoctane1-BromoctanCaprylbromideOctoicbromide1-bromo-octan
Q382HPC6LC1-?Bromooctane(Octyl Bromide)NSC-9821Octane, bromo-1219803-37-88-bromooctane1-Bromo octaneNSC 9821
데이터베이스 식별자
- CAS
111-83-1- PubChem CID
- 8140
- DTXSID
DTXSID3021938- ChEMBL
CHEMBL156047- UNII
- Q382HPC6LC
- EC Number
- 203-912-9
- Nikkaji
- J1.989E
물성
구조 계산 물성보충 중
- XLogP
- 4.9
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 43
실험 및 물리화학적 성질
Density1.11 @25 °C
Boiling Point201.5 °C @760 [mm Hg]
Melting Point-55 °C
Vapor Pressure0.34 [mmHg]
Physical DescriptionColorless liquid; [Merck Index]
Kovats Retention Index
1138；1118；1119；1121；1122；1124；1126；1129；1130；1132；1133；1133；1132.5；1132
1136.2；1119；1142；1132
1368；1373；1351；1364；1365；1385
물리화학적 성질
- 녹는점
- -55 °C · -55 °C
- 끓는 점
- 201 °C · 201 °C (lit.)
- 밀도
- 1.118 g/mL · 1.118 g/mL at 25 °C (lit.)
- 증기 밀도
- 6.7 · 6.7 (vs air)
- 증기압
- 0.34 mm · 0.34 mm Hg ( 25 °C)
- 굴절률
- 20 · n20/D 1.452(lit.)
- 인화점
- 173 °F · 173 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 불용성
- 물리적 상태
- 액체
- 색상
- 투명한 무색~황갈색
- 수용성
- 불용성
- Merck
- 14 · 14,6764
- BRN
- 1733136 · 1733136
- Henry's Law Constant
- 1.7 · 1.7×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 5 · 5.0(Ambient)
- InChI
- 1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
- InChIKey
- VMKOFRJSULQZRM-UHFFFAOYSA-N
- SMILES
- CCCCCCCCBr
- NIST
- 1 · Octane, 1-bromo-(111-83-1)
- EPA
- 1 · Octane, 1-bromo- (111-83-1)
화학적 성질
clear colourless to yellow-brown liquid. insoluble in water, miscible with ethanol and ether.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H400 (98.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (95.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 163 reports by companies from 12 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: Octane, 1-bromo-
Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17679
Octane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryOral LD50 (rat) = 4,490 uL/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See 1-Bromohexane.
Hazard Classes and CategoriesAquatic Acute 1 (98.8%)；Aquatic Chronic 1 (95.7%)
안전 및 보호
Protective Action Criteria (PAC)
15 [mg/m3]
170 [mg/m3]
990 [mg/m3]
규제 정보
Regulatory Information
Chemical: Octane, 1-bromo-
Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17679
Octane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RG8575000
- ridadr
- UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
- 독성
- LD50 orally in rats: 4.49 ml/kg (Smyth)
- HS 번호
- 29033036
- risk_code
- 36/37/38-50/53
- hazard_code
- N
- safety_code
- 23-24/25-61-60
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-03695
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
UsesUsed in organic syntheses; [Merck Index]
General Manufacturing InformationOctane, 1-bromo-: ACTIVE
응용 분야
용도1-Bromooctane is used in organic synthesis. It is also used as an extraction solvent in the determination of volatile organic compounds present in water samples. Further, it is used in the preparation of quaternary ammonium chloride-modified poly(propylenimine) dendrimers.
제조 방법
1-Bromooctane is prepared by reacting octanol with hydrobromic acid. After the sodium bromide was completely dissolved with sulfuric acid, n-octanol was added, heated to reflux for 7-8 hours, cooled and diluted with water, the organic phase was separated, washed with water, concentrated sulfuric acid, water, and 10% sodium carbonate solution in turn, and washed with anhydrous sulfuric acid. Sodium dry. Distillation of 196-200°C, or 91-93°C (2.93kPa) fraction, is the finished product of 1-bromooctane. The yield is over 90%.
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