Basic information
- CAS
79669-49-1- Standard SMILES
Cc1ccc(Br)cc1C(=O)O- InChIKey
SEENCYZQHCUTSB-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Names & identifiers
- Preferred name
- 5-Bromo-2-methylbenzoic acid
- IUPAC
- 5-bromo-2-methylbenzoic acid
- English name
- 5-Bromo-2-methylbenzoic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
5-Bromo-2-methylbenzoic acidDTXSID50323433RefChem:533349DTXCID90274551628-605-079669-49-12-Methyl-5-bromobenzoic acid5-Bromo-o-toluic Acid5-Bromo-2-methyl-benzoic acidMFCD00267350Benzoic acid, 5-bromo-2-methyl-3-bromo-6-methylbenzoic acid
Show more names
5-Bromo-o-toluicacid(COOH=1)5-Bromo-2-methylbenzoic acid 97%5-BROMO-2-METHYLBENZOIC ACID,98%5-Bromo-2-methylbenzoic Acid >5-Bromo-2-methylbenzoic acid ,97%5 - BROMO - 2 - METHYL BENZEIC ACID
AKOS005256248CS-W019672PS-7950B3050Z12555269185-Bromo-2-methyl benzoic acidBCP08460NSC403996
Database identifiers
- CAS
79669-49-1- PubChem CID
- 346004
- DTXSID
DTXSID50323433- EC Number
- 628-605-0
- Nikkaji
- J1.245.203I
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 158
Physicochemical properties
- Melting point
- 167 · 167-171°C
- Boiling point
- 319.4 · 319.4±30.0 °C(Predicted)
- Density
- 1.599 · 1.599±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.48 · 3.48±0.25(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- SEENCYZQHCUTSB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC=C1C
- CAS DataBase Reference
- 79669 · 79669-49-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- PackingGroup
- Ⅲ
- HS Code
- 29163990 · 29163990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (93%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29163990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- Ⅲ
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-5-bromobenzoic acid is used in organic synthesis and pharmaceutical intermediates. It is used in the synthesis of 5-bromo-2-methyl-N-(quinolin-8-yl)benzamide, (5-Bromo-2-methylphenyl)(thiophen-2-yl)-methanone and 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
80 records
Compound notes
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