Benzoic acid, 3,5-dibromo-
Basic information
- CAS
618-58-6- Standard SMILES
O=C(O)c1cc(Br)cc(Br)c1- InChIKey
SFTFNJZWZHASAQ-UHFFFAOYSA-N- Molecular formula
- C7H4Br2O2
- Average molar mass
- 279.91 g/mol
- Monoisotopic mass
- 277.8578
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-dibromo-
- IUPAC
- 3,5-dibromobenzoic acid
- English name
- 3,5-Dibromobenzoic acid
- Molecular formula
- C7H4Br2O2
- Molecular weight
- 279.91
Names & synonyms
3,5-Dibromobenzoic acid618-58-6BENZOIC ACID, 3,5-DIBROMO-BRN 19406914-09-00-01028 (Beilstein Handbook Reference)DTXSID60210800RefChem:565727DTXCID50133291628-687-8Benzoicacid, 3,5-dibromo-MFCD00051758HMS550O18
Show more names
BUTTPARK 99\57-19RARECHEM AL BO 07733,5-dibromo-benzoicaci1,3-Dibromobenzoicacid3,5-DibromobenzoicAcid>Benzoic acid, 3,5-dibromo-3,5-DibroMobenzoic Acid, 97+%
3,5-Dibromobenzoic acid, 95%AKOS005255111PS-7239AE-641/001280583,5-DibromobenzoicacidMaybridge1_003318SCHEMBL8361SCHEMBL2169888
Database identifiers
- CAS
618-58-6- PubChem CID
- 12063
- DTXSID
DTXSID60210800- EC Number
- 628-687-8
- Nikkaji
- J73.937E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 218 · 218-220 °C (lit.)
- Boiling point
- 355.2 · 355.2±32.0 °C(Predicted)
- Density
- 1.9661 · 1.9661 (rough estimate)
- refractive index
- 1.497 · 1.4970 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Very faint turbidity in methanol.
- form
- powder to crystal
- pka
- 3.42 · 3.42±0.10(Predicted)
- color
- White to Light yellow
- BRN
- 1940691 · 1940691
- InChI
- InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
- InChIKey
- SFTFNJZWZHASAQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC(Br)=C1
- CAS DataBase Reference
- 618 · 618-58-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
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 50 reports by companies from 9 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DG6290010
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- 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
Chemistry & industry
Applications
Uses3,5-Dibromobenzoic acid may be used for the syntheses (+)-menthyl 3,5-dibromobenzoate, di-tert-butyl 4-[2-(tert-butoxycarbonyl)ethyl]-4-(3,5-dibromobenzamido)heptanedioate2, (L)-methyl 2-(3,5-dibromobenzamido)-3-phenylpropanoate.
General Description3,5-Dibromobenzoic acid is 3,5-dibromo-substituted benzoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
34 records
Compound notes
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