Basic information
- CAS
4224-70-8- Standard SMILES
O=C(O)CCCCCBr- InChIKey
NVRVNSHHLPQGCU-UHFFFAOYSA-N- Molecular formula
- C6H11BrO2
- Average molar mass
- 195.05 g/mol
- Monoisotopic mass
- 193.99424169
Overview
6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It is functionally related to a hexanoic acid.
Names & identifiers
- Preferred name
- 6-Bromohexanoic acid
- IUPAC
- 6-bromohexanoic acid
- English name
- 6-Bromohexanoic acid
- Molecular formula
- C6H11BrO2
- Molecular weight
- 195.05
Names & synonyms
6-BROMOHEXANOIC ACID6-Bromocaproic acidHexanoic acid, 6-bromo-6-Bromo-n-caproic acidEINECS 224-176-5DTXSID5063366CHEBI:60700NVRVNSHHLPQGCU-UHFFFAOYSA-RefChem:104330DTXCID7040075224-176-5InChI=1/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Show more names
6-bromohexanoateethylenedioxythiopheneISBO-007AKOS BB/00986-BroMhexine acid6-bromo-hexanoicaci6-BroMhexanoic acidRARECHEM AL BO 0317
NVRVNSHHLPQGCU-UHFFFAOYSA-N4224-70-8MFCD000044226-Bromo-hexanoic acid6-BROMO HEXANOICACIDEPSILON-BROMO CAPROIC ACIDAKOS BBB/450ATTERCOP-CHM AT113975
Database identifiers
- CAS
4224-70-8- PubChem CID
- 20210
- DTXSID
DTXSID5063366- ChEBI
CHEBI:60700- EC Number
- 224-176-5
- Nikkaji
- J205.650J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 32 · 32-34 °C (lit.)
- Boiling point
- 165 · 165-170 °C/20 mmHg (lit.)
- Density
- 1.3996 · 1.3996 (rough estimate)
- refractive index
- 1.479 · 1.4790 (estimate)
- Flash point
- 154 °F · 154 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear, colorless
- pka
- 4.72 · 4.72±0.10(Predicted)
- form
- Low Melting Crystals
- color
- White to light orange
- BRN
- 1749740 · 1749740
- InChI
- 1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
- InChIKey
- NVRVNSHHLPQGCU-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCBr
- LogP
- 1.7 · 1.700 (est)
- CAS DataBase Reference
- 4224 · 4224-70-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 6 · Hexanoic acid, 6-bromo-(4224-70-8)
- EPA Substance Registry System
- 6 · Hexanoic acid, 6-bromo- (4224-70-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45-28A
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8
- Hazard Note
- Corrosive/Harmful
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29159080 · 29159080
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33087
6-Bromohexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159080
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Harmful
- safety_code
- 26-36/37/39-45-28A
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 6-bromo-: ACTIVE
Applications
UsesEmployed in a direct preparation of N-acylsulfonamides on treatment with tosyl isocyanate (189278)1 and alkyl ketones from alkyl iodides and metallic strontium.2
Uses6-Bromohexanoic acid is used in the preparation of N-acylsulfonamides, diarylthioethers and 2-lithio-1,3-dithian. It is widely used as an intermediate in organic synthesis.
Uses6-Bromohexanoic acid was used in the preparation of N-acylsulfonamides on treatment with tosyl isocyanate (189278) and alkyl ketones from alkyl iodides and metallic strontium. It was also used in the synthesis of anionic mitomycin C-dextran conjugate (MMC-D), 2-lithio-1,3-dithian and diaryl thioethers.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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]
镇江中智化学科技有限公司0511-15050866711; 15050866711 · [email protected]
杭州埃肯新材料有限公司15258847994
杭州言鼎生物医药科技有限公司18989469219 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [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]
上海相辉医药科技有限公司13761987713 · [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]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [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]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
苏州盖德精细材料有限公司0512-66627360 13914021065 · [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]
张家港保税区凯利特化工有限公司18606289633 15862625988 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
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]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [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]
合肥天瑞药物化学有限公司0551-68933033 13956024211
湖南华腾制药有限公司400-8592883 · [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]
Additional notes
DefinitionChEBI: 6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It is functionally related to a hexanoic acid.
Related reactions
146 records
Compound notes
Loading…