기본 정보
- 표준 SMILES
Brc1cccc(Br)c1- InChIKey
JSRLURSZEMLAFO-UHFFFAOYSA-N- 분자식
- C6H4Br2
- 평균 분자량
- 235.9 g/mol
- 단동위원소 질량
- 233.86798
이름 및 식별자
- 우선 이름
- 1,3-Dibromobenzene
- IUPAC
- 1,3-dibromobenzene
- 현지명
- 디브로모벤젠(1,3-)
- 영어명
- 1,3-Dibromobenzene
- 분자식
- C6H4Br2
- 분자량
- 235.9
이름 및 동의어
1,3-DIBROMOBENZENE108-36-1m-DibromobenzeneBenzene, 1,3-dibromo-Benzene, m-dibromo-74EF6KH8TCDTXSID7051555CHEBI:37151meta-dibromobenzeneRefChem:72602DTXCID1030107203-574-2
이름 더 보기
m-다이브로모벤젠디브로모벤젠(1,3-)m-디브로모벤젠1.3-DibroMobenm-dibromo-benzen1,3-dibromo-benzenBenzene,1,3-dibromo-Inter-dibromobenzene1,3-Dibromobenzene97%
1,3-dibromo-benzeneMFCD00000078EINECS 203-574-2UNII-74EF6KH8TC1,3-DIBROMO BENZENE3,5-dibromobenzene1,3-dibrormobenzene1, 3-dibromobenzene
데이터베이스 식별자
- CAS
108-36-1- PubChem CID
- 7927
- DTXSID
DTXSID7051555- ChEBI
CHEBI:37151- UNII
- 74EF6KH8TC
- EC Number
- 203-574-2
- Nikkaji
- J2.420A
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
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 64
실험 및 물리화학적 성질
Vapor Pressure0.26 [mmHg]
Physical DescriptionColorless liquid; [MSDSonline]
Kovats Retention Index
1162.2；1190；1197；1176.5；1190；1197；1197
1756
물리화학적 성질
- 녹는점
- -7 °C · -7 °C (lit.)
- 끓는 점
- 218 · 218-219 °C (lit.)
- 밀도
- 1.952 g/mL · 1.952 g/mL at 25 °C (lit.)
- 증기 밀도
- 8.16 · 8.16 (vs air)
- 증기압
- 5 mm · 5 mm Hg ( 66 °C)
- 굴절률
- 20 · n20/D 1.608(lit.)
- 인화점
- 201 °F · 201 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.068 g/L · 0.068g/L
- 물리적 상태
- 액체
- Specific Gravity
- 1.952 · 1.952
- 색상
- 무색투명~연황색
- 수용성
- 불용성
- BRN
- 1904538 · 1904538
- Henry's Law Constant
- 1.2 · 1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 5 · 5.0
- InChI
- 1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
- InChIKey
- JSRLURSZEMLAFO-UHFFFAOYSA-N
- SMILES
- Brc1cccc(Br)c1
- NIST
- 1 · Benzene, 1,3-dibromo-(108-36-1)
- EPA
- m-Dibromobenzene (108-36-1)
화학적 성질
clear colourless to light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 7 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: Benzene, 1,3-dibromo-
1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See Bromobenzene. See m-Dichlorobenzene.
DOT Hazard Classification
1,3-Dibromobenzene
Marine pollutant
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (87.8%)
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
RAIS Toxicity Values
0.0004
SCREEN Current
0.004
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
1,3-Dibromobenzene
PDF Document
Inadequate information to assess carcinogenic potential
2014
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
3.10e+01
4.70e+02
5.30e+00
6.0E+01(G)
5.10e-03
4.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
9.40e+01
1.40e+03
1.60e+01
6.0E+01 (G)
4.00e-04
Volatile
규제 정보
Regulatory Information
Chemical: Benzene, 1,3-dibromo-
1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CZ1790000
- ridadr
- UN 2711
- 독성
- mouse,LD50,intraperitoneal,900mg/kg (900mg/kg),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
- HS 번호
- 29036990
- risk_code
- 36/37/38
- hazard_code
- Xi,C
- safety_code
- 26-36-24/25
- 포장분류
- III
- 위험 등급
- 3.2
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzene, 1,3-dibromo-: ACTIVE
응용 분야
용도1,3-Dibromobenzene is used in Suzuki coupling reaction for the preparation of [n]metacyclophanes. It is used to prepare 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine using Pd(0) (PPh3)4 as a reagent. Further, it undergoes solid-supported potassium fluoride-aluminum oxide palladium-catalyzed polyarylation reaction with phenyl boronic acid to get conjugated polyaryls.
일반 설명1,3-Dibromobenzene undergoes solid-supported [KF-Al2O3] palladium-catalyzed polyarylation reaction with phenyl boronic acid under microwave irradiation to yield conjugated polyaryls.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: A dibromobenzene carrying bromo groups at positions 1 and 3.
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