Basic information
- CAS
6232-88-8- Standard SMILES
O=C(O)c1ccc(CBr)cc1- InChIKey
CQQSQBRPAJSTFB-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-(Bromomethyl)benzoic acid
- IUPAC
- 4-(bromomethyl)benzoic acid
- English name
- 4-Bromomethylbenzoic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
4-(BROMOMETHYL)BENZOIC ACID6232-88-8Benzoic acid, 4-(bromomethyl)-DTXSID7064154RefChem:97375DTXCID3043316228-343-34-Bromomethylbenzoic acidalpha-Bromo-p-toluic acidp-(Bromomethyl)benzoic acidMFCD00002567A-BROMO-P-TOLUIC ACID
Show more names
4-Bromomethylbenzoicα-bromo-p-toluic acidAKOS BBS-00006715Eprosartan USP RC DRARECHEM AL BO 0068
ALPHA-BROMO-P-TOLUYLIC ACID.alpha.-Bromo-p-toluic acid4-(bromomethyl) benzoic acidp-Toluic acid, .alpha.-bromo-Imatinib Impurity 264-Bromomethylbenzoicacidp-Toluic acid, alpha-bromo-EINECS 228-343-3
Database identifiers
- CAS
6232-88-8- PubChem CID
- 22599
- DTXSID
DTXSID7064154- ChEMBL
CHEMBL101846- EC Number
- 228-343-3
- Nikkaji
- J208.064H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- 224 · 224-229 °C(lit.)
- Boiling point
- 252.95 °C · 252.95°C (rough estimate)
- Density
- 1.5313 · 1.5313 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 4.1 · 4.10±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
- Water Solubility
- Soluble in water.
- BRN
- 1862870 · 1862870
- InChI
- InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- CQQSQBRPAJSTFB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(CBr)C=C1
- CAS DataBase Reference
- 6232 · 6232-88-8(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(bromomethyl)- (6232-88-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Warning
- Hazard statements
- 318 · H318-H314-H315-H319-H335
- Precautionary statements
- 309 · P309-P310-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- F
- 19 · 19-21
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (17%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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 Information
Chemical: Benzoic acid, 4-(bromomethyl)-
Benzoic acid, 4-(bromomethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Corr. 1C (17%)
Safety data
- F
- 19-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H318-H314-H315-H319-H335
- Precautionary statements
- P309-P310-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-(bromomethyl)-: INACTIVE
Applications
Uses4-(Bromomethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive agent.
Uses4-(Bromomethyl)benzoic acid acts as an intermediate in the synthesis of eprosartan, which is used as an antihypertensive agent. Further, it is used in the preparation of 5,10,15,20-tetra(m-hydroxyphenyl)chlorin (temoporfin), which is a second generation photosensitizer. In addition to this, it is used in the preparation of 4-(5-arylidene-2,4-dioxothiazolidin-3-yl) methylbenzoic acids.
Uses4-(Bromomethyl)benzoic acid was used in the chemical modification of 5,10,15,20-tetra(m-hydroxyphenyl)chlorin (temoporfin), second generation photosensitizer. It was also used in the synthesis of 4-(5-arylidene-2,4-dioxothiazolidin-3-yl) methylbenzoic acids.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
157 records
Compound notes
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