Basic information
- CAS
3395-91-3- Standard SMILES
COC(=O)CCBr- InChIKey
KQEVIFKPZOGBMZ-UHFFFAOYSA-N- Molecular formula
- C4H7BrO2
- Average molar mass
- 167 g/mol
- Monoisotopic mass
- 165.96294156
Names & identifiers
- Preferred name
- Methyl 3-bromopropanoate
- IUPAC
- methyl 3-bromopropanoate
- English name
- Methyl 3-bromopropionate
- Molecular formula
- C4H7BrO2
- Molecular weight
- 167
Names & synonyms
Methyl 3-bromopropanoateMethyl 3-bromopropionatePropanoic acid, 3-bromo-, methyl ester3-Bromopropionic acid methyl esterMethyl beta-bromopropionate3-Bromopropanoic acid methyl esterbeta-Bromopropionic acid, methyl esterPropionic acid, 3-bromo-, methyl esterNSC 3705UNII-Y803CH1P4WEINECS 222-247-5Methyl .beta.-bromopropionate
Show more names
3-bromopropionateMethyl 3-bromopropioBromo-3-methylanilineMethyl BromopropionateMethyl 3-Bromopropiotemethyl3-bromopropanoate
Y803CH1P4WAI3-06001NSC-3705.beta.-Bromopropionic acid, methyl esterDTXSID6063010.BETA.-BROMOPROPIONIC ACID METHYL ESTERPropionic acid, 3-bromo-, methyl ester (8CI).BETA.-BROMOPROPIONIC ACID METHYL ESTER [MI]
Database identifiers
- CAS
3395-91-3- PubChem CID
- 76934
- DTXSID
DTXSID6063010- UNII
- Y803CH1P4W
- EC Number
- 222-247-5
- Nikkaji
- J205.497C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 62.7
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Melting point
- 75 °C · 75°C
- Boiling point
- 64 · 64-66 °C/18 mmHg (lit.)
- Density
- 1.53 g/mL · 1.53 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.458(lit.)
- Flash point
- 167 °F · 167 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- Immiscible
- BRN
- 1742949 · 1742949
- InChI
- 1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
- InChIKey
- KQEVIFKPZOGBMZ-UHFFFAOYSA-N
- SMILES
- COC(=O)CCBr
- CAS DataBase Reference
- 3395 · 3395-91-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 803 CH1P4W · Y803CH1P4W
- NIST Chemistry Reference
- 3 · Propanoic acid, 3-bromo-, methyl ester(3395-91-3)
- EPA Substance Registry System
- 3 · Propanoic acid, 3-bromo-, methyl ester (3395-91-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- WGK Germany
- 3 · 3
- RTECS
- 2451790 · UA2451790
- TSCA
- TSCA listed
- HS Code
- 29159080 · 29159080
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationMethyl 3-bromopropionate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA2451790
- hs_code
- 29159080
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-bromo-, methyl ester: ACTIVE
Applications
UsesMethyl 3-bromopropionate was used in the synthesis of spiroanellated γ-lactones, pinacols and unprecedented 3-(1-hydroxycycloalkyl)-l-oxaspiro[n,m]alkan-2-ones.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
121 records
Compound notes
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