Basic information
- Standard SMILES
CCOC(=O)CCCCBr- InChIKey
AFRWBGJRWRHQOV-UHFFFAOYSA-N- Molecular formula
- C7H13BrO2
- Average molar mass
- 209.08 g/mol
- Monoisotopic mass
- 208.00989176
Names & identifiers
- Preferred name
- Ethyl 5-bromovalerate
- IUPAC
- ethyl 5-bromopentanoate
- English name
- Ethyl 5-bromovalerate
- Molecular formula
- C7H13BrO2
- Molecular weight
- 209.08
Names & synonyms
Ethyl 5-bromovalerate14660-52-7Ethyl 5-bromopentanoate5-Bromopentanoic acid ethyl esterPentanoic acid, 5-bromo-, ethyl ester5-Bromovaleric Acid Ethyl EsterEthyl omega-bromovalerateAG6TP2H7HL5-Bromopentanoate ethyl esterValeric acid, 5-bromo-, ethyl esterEINECS 238-705-2NSC-310169
Show more names
Ethyl 5-bromoacetateTramadol Impurity 12Ethyl 5-broMovalerate 98%Ethyl 5-bromovalerate,99%Ethyl 5-Bromovalerate >Ethyl Acetate Impurity 10
Ethyl .omega.-bromovalerateAI3-37649AFRWBGJRWRHQOV-UHFFFAOYSA-5-Bromovaleric acid, ethyl esterDTXSID50163417ETHYL .DELTA.-BROMOVALERATENSC 310169RefChem:138813
Database identifiers
- CAS
14660-52-7- PubChem CID
- 84580
- DTXSID
DTXSID50163417- UNII
- AG6TP2H7HL
- EC Number
- 238-705-2
- Nikkaji
- J236.175B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 93.6
Physicochemical properties
- Boiling point
- 104 · 104-109 °C/12 mmHg (lit.)
- Density
- 1.321 g/mL · 1.321 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.458(lit.)
- Flash point
- 219 °F · 219 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless to pale yellow
- Water Solubility
- Not miscible or difficult to mix in water.
- Sensitive
- Light Sensitive
- BRN
- 1752023 · 1752023
- InChI
- InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
- InChIKey
- AFRWBGJRWRHQOV-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CCCCBr
- CAS DataBase Reference
- 14660 · 14660-52-7(CAS DataBase Reference)
- FDA UNII
- 6 TP2H7HL · AG6TP2H7HL
- NIST Chemistry Reference
- 5 · Pentanoic acid, 5-bromo-, ethyl ester(14660-52-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- F
- 8 · 8-10
- HS Code
- 29159000 · 29159000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromopentanoic Acid Ethyl Ester was used in the preparation of S(γ-Carboxypropyl)-DL-homocysteine and S(δ-Carboxybutyl)-DL-homocysteine. It was also used in the preparation of ethyl 5-azidovalerate.
UsesEthyl 5-bromovalerate is employed in the preparation of S(γ-Carboxypropyl)-DL-homocysteine and S(δ-Carboxybutyl)-DL-homocysteine. It is also used in the preparation of ethyl 5-azidovalerate.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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