2-(4-Bromophenyl)butanoic acid
Basic information
- CAS
99070-18-5- Standard SMILES
CCC(C(=O)O)c1ccc(Br)cc1- InChIKey
XVEFRABIRRNWFO-UHFFFAOYSA-N- Molecular formula
- C10H11BrO2
- Average molar mass
- 243.1 g/mol
- Monoisotopic mass
- 241.99424169
Names & identifiers
- Preferred name
- 2-(4-Bromophenyl)butanoic acid
- IUPAC
- 2-(4-bromophenyl)butanoic acid
- English name
- 2-(4-Bromophenyl)butanoic acid
- Molecular formula
- C10H11BrO2
- Molecular weight
- 243.1
Names & synonyms
2-(4-bromophenyl)butanoic acidDTXSID10912882RefChem:457109DTXCID201341895869-924-799070-18-52-(4-Bromophenyl)butyric acidMFCD017372454-Bromo-|A-ethyl-benzeneacetic acid2-(p-Bromophenyl)butyric acidBRN 3259841(4-Bromophenyl)(ethyl)acetic acid
Show more names
2-(4-BroMo-phenyl)-butyric acid4-bromo-α-ethyl-benzeneacetic acidBenzeneacetic acid, 4-bromo-α-ethyl-4-Bromo-alpha-ethylbenzeneacetic acid
BUTYRIC ACID, 2-(p-BROMOPHENYL)-4-bromophenylbutanoic acid4-bromophenyl butyric acidSCHEMBL67663-09-00-02469 (Beilstein Handbook Reference)2-(4-bromophenyl)butanoicacidXVEFRABIRRNWFO-UHFFFAOYSA-NZDA07018
Database identifiers
- CAS
99070-18-5- PubChem CID
- 57472
- DTXSID
DTXSID10912882- EC Number
- 869-924-7
- Nikkaji
- J77.574F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 85 ℃ · 85℃
- refractive index
- 1.5458 · 1.5458 (589.3 nm 20℃)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- Off-white to brown Solid
- InChI
- 1S/C10H11BrO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3,(H,12,13)
- InChIKey
- XVEFRABIRRNWFO-UHFFFAOYSA-N
- SMILES
- CCC(C(O)=O)c1ccc(Br)cc1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H312-H332-H315-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
- Hazard Codes
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 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 CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 45
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H319-H335-H312-H332-H315-H302
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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