4-Bromophenylalanine
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Basic information
- CAS
14091-15-7- Standard SMILES
NC(Cc1ccc(Br)cc1)C(=O)O- InChIKey
PEMUHKUIQHFMTH-UHFFFAOYSA-N- Molecular formula
- C9H10BrNO2
- Average molar mass
- 244.08 g/mol
- Monoisotopic mass
- 242.98949066
Overview
4-bromophenylalanine is a phenylalanine derivative that is phenylalanine substituted by a bromo group at position 4 of the phenyl ring. It is a phenylalanine derivative and a member of bromobenzenes.
Names & identifiers
- Preferred name
- 4-Bromophenylalanine
- IUPAC
- 2-amino-3-(4-bromophenyl)propanoic acid
- English name
- 4-BROMO-DL-PHENYLALANINE
- Molecular formula
- C9H10BrNO2
- Molecular weight
- 244.09
Names & synonyms
4-Bromophenylalaninep-Br-Phenylalaninep-Br-Phepara-Bromophenylalanine1991-80-6DTXSID30930942RefChem:520538DTXCID6099348414091-15-72-amino-3-(4-bromophenyl)propanoic acid4-Bromo-dl-phenylalaninep-Bromo-DL-phenylalanine
Show more names
H-DL-Phe(3-Br)-OH4-BROMO-PHENYLALANINE2-AMino-3-(4-broMophenyl)propionic acid HClBromo DLDL-Phe(4-Br)-OHH-DL-PHE(P-BR)-OHH-DL-PHE(4-BR)-OH4-BroMphenylalanin
DL-4-Br-Phe-OHMFCD00002599Phenylalanine, 4-bromo-2-Amino-3-(4-bromophenyl)propionic acidP-BROMOPHENYLALANINEH-P-BROMO-DL-PHE-OHEINECS 237-941-3NSC-12762
Database identifiers
- CAS
14091-15-7、1991-80-6- PubChem CID
- 85681
- DTXSID
DTXSID30930942- ChEBI
CHEBI:233009- EC Number
- 237-941-3
- Nikkaji
- J1.339.761I
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- 262 · 262-263 °C (dec.)(lit.)
- Boiling point
- 368.4 · 368.4±32.0 °C(Predicted)
- Density
- 1.5757 · 1.5757 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 2.18 · 2.18±0.10(Predicted)
- form
- Powder
- color
- White
- optical activity
- 0.6 ° · 0.60°(C=0.01g/mL, HCL, 20°C, 589nm)
- BRN
- 2212158 · 2212158
- Major Application
- peptide synthesis
- InChI
- 1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
- InChIKey
- PEMUHKUIQHFMTH-UHFFFAOYSA-N
- SMILES
- NC(Cc1ccc(Br)cc1)C(O)=O
- CAS DataBase Reference
- 14091 · 14091-15-7(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.
Warning
H315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- wgk
- 3
- hs_code
- 29224985
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Storage Class
- 11 - Combustible Solids
- 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
Usespeptide synthesis
Additional notes
DefinitionChEBI: P-Bromo-DL-phenylalanine is a phenylalanine derivative.
Suppliers
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Related reactions
12 records
Compound notes
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