Basic information
- CAS
17696-11-6- Standard SMILES
O=C(O)CCCCCCCBr- InChIKey
BKJFDZSBZWHRNH-UHFFFAOYSA-N- Molecular formula
- C8H15BrO2
- Average molar mass
- 223.11 g/mol
- Monoisotopic mass
- 222.02554182
Names & identifiers
- Preferred name
- 8-Bromooctanoic acid
- IUPAC
- 8-bromooctanoic acid
- English name
- 8-Bromooctanoic acid
- Molecular formula
- C8H15BrO2
- Molecular weight
- 223.11
Names & synonyms
8-Bromooctanoic acid17696-11-6Octanoic acid, 8-bromo-DTXSID40338314RefChem:106975DTXCID10289400605-788-5BKJFDZSBZWHRNH-UHFFFAOYSA-N8-Bromocaprylic acidMFCD00004430BR10998-bromo octanoic acid
Show more names
8-bromooctanoate8-bromooctanoic8-broMo bitternessi-bromocaprylic acid8-Bromooxtanoic acid8-BROMO-N-OCTANOIC ACID8-BROMOOCTANOIC ACID 97%
8-Bromooctanoicacid8-bromo-octanoic acid8-Bromooctanoic acid, 97%SCHEMBL329076AKOS015836155CS-W007700FB19274HY-W007700
Database identifiers
- CAS
17696-11-6- PubChem CID
- 548275
- DTXSID
DTXSID40338314- EC Number
- 605-788-5
- Nikkaji
- J236.454I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 35 · 35-37 °C (lit.)
- Boiling point
- 147 · 147-150 °C/2 mmHg (lit.)
- Density
- 1.3542 · 1.3542 (rough estimate)
- refractive index
- 1.4613 · 1.4613 (estimate)
- Flash point
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.77 · 4.77±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to cream
- Water Solubility
- Slightly soluble in water.
- BRN
- 1756103 · 1756103
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
- InChIKey
- MGNYXDGTMBBEHE-UHFFFAOYSA-N
- SMILES
- OC(CCCCCCCBr)=O
- LogP
- 2.76 · 2.76
- CAS DataBase Reference
- 17696 · 17696-11-6(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- 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
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Corrosive
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29159000 · 29159000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 01-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32445
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159000
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 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
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses8-Bromooctanoic acid is used in the synthesis of 8-(N-Methyl-4,4'-bipyridinyl)- octanoic acid. 8-Mercaptooctanoic acid was prepared from 8-bromooctanoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
87 records
Compound notes
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