Basic information
- Standard SMILES
O=C(O)CCCCCCCCCCBr- InChIKey
IUDGNRWYNOEIKF-UHFFFAOYSA-N- Molecular formula
- C11H21BrO2
- Average molar mass
- 265.19 g/mol
- Monoisotopic mass
- 264.07249201
Overview
11-bromo-undecanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 11-Bromoundecanoic acid
- IUPAC
- 11-bromoundecanoic acid
- English name
- 11-Bromoundecanoic acid
- Molecular formula
- C11H21BrO2
- Molecular weight
- 265.19
Names & synonyms
11-BROMOUNDECANOIC ACID2834-05-1Undecanoic acid, 11-bromo-11-Bromodecanoic acidDTXSID8062658EINECS 220-602-9NSC 14781RefChem:437224Undecanoic acid, 11bromoDTXCID1037802220-602-911-bromo-undecanoic acid
Show more names
11-bromo-undecanoicaci11-Bromdecansure2834/5/1 0:00:00Bromoundecanoicacid1-Bromoundecanoic Acid11-Bromo-1-Undecanoic Acid
11-Bromohendecanoic AcidMFCD0000273211bromoundecanoic acid2XJ6RQ2C4N11-BromundecansA currencyureCHEBI:176862NSC14781BBL027401
Database identifiers
- CAS
2834-05-1- PubChem CID
- 17812
- DTXSID
DTXSID8062658- ChEBI
CHEBI:176862- UNII
- 2XJ6RQ2C4N
- EC Number
- 220-602-9
- Nikkaji
- J60.783E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 137
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]
SpringerMaterials PropertiesCrystal structure
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 45 · 45-48 °C (lit.)
- Boiling point
- 173 · 173-174 °C/2 mmHg (lit.)
- Density
- 1.2889 · 1.2889 (rough estimate)
- refractive index
- 1.512 · 1.5120 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Chunks
- pka
- 4.78 · 4.78±0.10(Predicted)
- color
- White to beige
- Water Solubility
- insoluble
- BRN
- 1767205 · 1767205
- Stability
- Stable. Incompatible with bases, oxidizing agents, reducing agents.
- InChI
- 1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
- InChIKey
- IUDGNRWYNOEIKF-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCCCCCCBr
- CAS DataBase Reference
- 2834 · 2834-05-1(CAS DataBase Reference)
- FDA UNII
- 2 XJ6RQ2C4N · 2XJ6RQ2C4N
- NIST Chemistry Reference
- 11 · 11-Bromoundecanoic acid(2834-05-1)
- EPA Substance Registry System
- 11 · 11-Bromoundecanoic acid (2834-05-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37/39-26
- WGK Germany
- 1 · 1
- F
- 8 · 8
- TSCA
- TSCA listed
- HS Code
- 29159000 · 29159000
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Undecanoic acid, 11-bromo-
Status: Active Update: 11-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20542
Undecanoic acid, 11-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (42.9%)
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationUndecanoic acid, 11-bromo-: ACTIVE
Applications
Description11-Bromoundecanoic acid is a bromo-modified undecanoic acid derivative. 11-Bromoundecanoic acid was used in the synthesis of 11-phenoxyundecyl phosphate and 11-hydroxytetradecanoic acid. It has been used as a reactant for the preparation of hydroxy-substituted naphthoquinone cations as antiplasmodial agents.
Uses11-Bromoundecanoic acid was used in the synthesis of 11-phenoxyundecyl phosphate and 11-hydroxytetradecanoic acid.
General Description11-Bromoundecanoic acid reacts with potassium salt of dimethyl hydantoin to yield 4,4-dimethyl hydantoin-undecanoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 11-bromo-undecanoic acid is a medium-chain fatty acid.
Related reactions
133 records
Linked notes
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