기본 정보
- 표준 SMILES
O=C(O)CCBr- InChIKey
DHXNZYCXMFBMHE-UHFFFAOYSA-N- 분자식
- C3H5BrO2
- 평균 분자량
- 152.97 g/mol
- 단동위원소 질량
- 151.9472915
이름 및 식별자
- 우선 이름
- 3-Bromopropionic acid
- IUPAC
- 3-bromopropanoic acid
- 현지명
- 3-브로모프로피온산
- 영어명
- 3-Bromopropionic acid
- 분자식
- C3H5BrO2
- 분자량
- 152.97
이름 및 동의어
3-Bromopropionic acid590-92-13-BROMOPROPANOIC ACIDPropanoic acid, 3-bromo-beta-Bromopropionic acid2-Carboxyethyl bromidePropionic acid, 3-bromo-beta-Bromopropanoic acidWFZ7CSR69RNSC-2638DTXSID9060443RefChem:93261
이름 더 보기
3-브로모프로피온산beta-bromopropanoicacidValine Impurity 303-Bromoprpionicacid-BromopropionicacidRARECHEM AL BO 01603-bromopropanoicacid3-bromo-propanoicaci3-bromo-propionicaci3-BROMPROPIONIC ACID
DTXCID1042520209-694-13-Bromo-propionic acid.beta.-Bromopropionic acidMFCD00002763HSDB 5496NSC 2638EINECS 209-694-1
데이터베이스 식별자
- CAS
590-92-1- PubChem CID
- 11553
- DTXSID
DTXSID9060443- ChEMBL
CHEMBL4569339- UNII
- WFZ7CSR69R
- EC Number
- 209-694-1
- Nikkaji
- J2.686G
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52.8
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesChemical shift
Density1.48
Color/FormPLATES FROM CARBON TETRACHLORIDE
SolubilitySOL IN WATER, ETHER, CHLOROFORM, BENZENE, ALC
Boiling Point140-142 °C @ 45 MM HG
Melting Point
62.5 °C
62.5 °C
Physical DescriptionSolid; [Merck Index] Pale yellow crystals; [Alfa Aesar MSDS]
Dissociation Constants9.8X10-5 @ 25 °C
Other Experimental PropertiesAQ ALKALIES HYDROLYZE BETA-BROMOPROPIONIC ACID TO HYDRACRYLIC ACID
물리화학적 성질
- 녹는점
- 58 · 58-62 °C(lit.)
- 끓는 점
- 140 · 140-142 °C (45 mmHg)
- 밀도
- 1.48 g/mL · 1.48 g/mL at 25 °C(lit.)
- 굴절률
- 1.4753 · 1.4753 (estimate)
- 인화점
- 150 °F · 150 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: 0.1 g/mL, 투명
- 물리적 상태
- 결정 또는 결정성 분말
- 산도 계수 (pKa)
- 4 · 4.00(at 25℃)
- 색상
- 흰색에서 약간 노란색
- 수용성
- 0.1 G/ML · 0.1G/ML
- Merck
- 14 · 14,1433
- BRN
- 1071333 · 1071333
- Dielectric constant
- 11 · 11.0(20℃)
- InChI
- 1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
- InChIKey
- DHXNZYCXMFBMHE-UHFFFAOYSA-N
- SMILES
- OC(=O)CCBr
- NIST
- 3 · Propanoic acid, 3-bromo-(590-92-1)
- EPA
- 3 · Propanoic acid, 3-bromo- (590-92-1)
화학적 성질
white to pale yellow or orange crystalline. soluble in water, alcohol, ether, chloroform, benzene. Hydrolysis in alkaline solution generates hydroxypropionic acid. Corrosive. for organic synthesis.
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (16.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
유해성 정보
Regulatory InformationChemical: Propanoic acid, 3-bromo-
Hazards SummaryCorrosive to skin; [Quick CPC] Causes burns; Inhalation of high concentration may cause chemical pneumonitis; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (16.4%)
독성 정보
Interactions3-BROMOPROPIONIC ACID ADMIN TO SKIN OF ALBINO MICE, 0.2 ML, 0.3% IN ACETONE TIMES 24 FOR 365 DAYS, PROMOTION WITH CROTON OIL, 0.2 ML, 0.3% IN ACETONE, 20 WK PRODUCED 78/20 PAPILLOMAS; 10/20 PAPILLOMAS IN CONTROLS /FROM TABLE/
Adverse EffectsDermatotoxin - Skin burns.
Non-Human Toxicity Excerpts3-BROMOPROPIONIC ACID PRODUCED AN ELEVATED LUNG TUMOR RESPONSE WHICH WAS SIGNIFICANT BY ONLY 1 STATISTICAL TEST USED, & WAS CONSIDERED A BORDERLINE TUMORIGENIC COMPD.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UE7875000
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29159080
- risk_code
- 11-34
- hazard_code
- F,C
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 4.1
- 위험 참고 사항
- Corrosive/Highly Flammable
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
- 유해 물질 데이터
- 590-92-1(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites3-BROMOPROPIONIC ACID WAS ISOLATED FROM THE URINE OF RATS TREATED WITH 1-BROMOPROPANE.
용도 및 제조
Uses
Used in chemical production and research; [HSDB]
CHEMICAL INTERMEDIATE
RESEARCH CHEMICAL
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) No Data
(1981) No Data
Methods of Manufacturing
PREPD BY THE ACTION OF HYDROBROMIC ACID ON ACRYLIC ACID, ON HYDRACRYLIC ACID, & ON ETHYLENE CYANOHYDRIN: KENDALL, MCKENZIE, ORG SYN 3: 25 (1923).
PROBABLY BY REACTION OF HYDROBROMIC ACID WITH ACRYLIC ACID
General Manufacturing InformationPropanoic acid, 3-bromo-: ACTIVE
응용 분야
용도3-Bromopropionic acid used as quaternization agent in amperometric biosensors.
제조 방법
3-Bromopropionic acid is prepared by reacting acrylonitrile with hydrogen bromide to obtain bromopropionitrile and then hydrolyzing it. Add acrylonitrile to boiling hydrobromic acid, reflux at 130°C for 6 hours, extract the solid obtained by filtration with ethanol, and obtain the crude product after recovering ethanol by distillation under reduced pressure. By heating 2-cyanoethanol and 40% hydrobromic acid to reflux for 2h, 3-bromopropionic acid can also be produced with a yield of over 80%.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
苏州安尼康药物研发有限公司0512-69369885 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海兴鲁化工科技有限公司02120970332 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
관련 반응
103건
연결된 노트
불러오는 중…