Basic information
- CAS
1857-57-4- Standard SMILES
COc1ccc(CCC(=O)O)cc1Br- InChIKey
MLXVZRVWVCOUBQ-UHFFFAOYSA-N- Molecular formula
- C10H11BrO3
- Average molar mass
- 259.1 g/mol
- Monoisotopic mass
- 257.98915631
Names & identifiers
- Preferred name
- 3-(3-Bromo-4-methoxyphenyl)propanoic acid
- IUPAC
- 3-(3-bromo-4-methoxyphenyl)propanoic acid
- English name
- 3-(3-BroMo-4-Methoxyphenyl)propionic acid, 96%
- Molecular formula
- C10H11BrO3
- Molecular weight
- 259.1
Names & synonyms
3-(3-bromo-4-methoxyphenyl)propanoic acid1857-57-4DTXSID40404129RefChem:491772DTXCID90354983691-893-1MFCD00184737Benzenepropanoic acid, 3-bromo-4-methoxy-3-Bromo-4-methoxybenzenepropanoic acid3-(3-Bromo-4-methoxyphenyl)propionic acidBenzenepropanoicacid, 3-bromo-4-methoxy-3-(3-bromo-4-methoxy-phenyl)propanoic Acid
Show more names
3-(3-Bromo-4-methoxyphenyl)propionicacid,96%3-(3-BroMo-4-Methoxyphenyl)propionic acid, 96%
3-(3-Bromo-4-methoxy-phenyl)-propionic acidSCHEMBL3683765MLXVZRVWVCOUBQ-UHFFFAOYSA-NAKOS001453209NCGC00338540-013-(3-bromo-4-methoxyphenyl)propanoicacidAS-67033SY168896
Database identifiers
- CAS
1857-57-4- PubChem CID
- 4547608
- DTXSID
DTXSID40404129- EC Number
- 691-893-1
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 96 · 96-100℃
- Boiling point
- 371.3 · 371.3±27.0 °C(Predicted)
- Density
- 1.492 · 1.492±0.06 g/cm3(Predicted)
- pka
- 4.63 · 4.63±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
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 5 reports by companies from 2 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
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers12 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海康恩博医药科技有限公司400-1388-521 17510465506 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
宿州利元生物医药科技有限公司15556287180 15556287180
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
Related reactions
7 records
Compound notes
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