4-Chloro-3-methylbenzoic acid
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Basic information
- CAS
7697-29-2- Standard SMILES
Cc1cc(C(=O)O)ccc1Cl- InChIKey
MRUKIIWRMSYKML-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Names & identifiers
- Preferred name
- 4-Chloro-3-methylbenzoic acid
- IUPAC
- 4-chloro-3-methylbenzoic acid
- English name
- 4-Chloro-3-methylbenzoic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
4-Chloro-3-methylbenzoic acid7697-29-2Benzoic acid, 4-chloro-3-methyl-m-Toluic acid, 4-chloro-DTXSID20300473RefChem:98435DTXCID70251608616-415-0InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)LWOKLXMNGXXORN-UHFFFAOYSA-MRUKIIWRMSYKML-UHFFFAOYSA-N4-Chloro-m-toluic Acid
Show more names
oro-3-methyL4-Chloro-3-Methyl4-Chloro-3-methylben4-Chloro-3-toluic acid4-Chloro-3-methylbenzoicaci3-methyl-4-chlorobenzoic acidBenzoic acid,4-chloro-3-Methyl-4-Chloro-3-methylbenzoic Acid >
4-Chloro-3-Methyl-Benzoic AcidMFCD000458534-Chloro-3-methylbenzoicacid4-chloro-3-methyl benzoic acidUNII-RVZ2R7F8LTNSC137157RVZ2R7F8LTCK2202
Database identifiers
- CAS
7697-29-2- PubChem CID
- 282989
- DTXSID
DTXSID20300473- UNII
- RVZ2R7F8LT
- EC Number
- 616-415-0
- Nikkaji
- J266.744D
Properties
Computed structural propertiesFilling in
- 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
- 158
Physicochemical properties
- Melting point
- 216 °C · 216 °C
- Boiling point
- 299 · 299.0±20.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.04 · 4.04±0.10(Predicted)
- color
- White to Light yellow to Light orange
- BRN
- 1936535 · 1936535
- InChI
- InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
- InChIKey
- MRUKIIWRMSYKML-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(Cl)C(C)=C1
- CAS DataBase Reference
- 7697 · 7697-29-2(CAS DataBase Reference)
- FDA UNII
- 2 R7F8LT · RVZ2R7F8LT
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 8 reports by companies from 5 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
- hs_code
- 2916399090
- risk_code
- 36/37/38-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Chloro-3-methylbenzoic Acid is used as a reactant in the preparation of tipifarnib analogs as cancer drugs agains chagas disease.
Upstream & downstream products
Downstream products
Related reactions
15 records
Compound notes
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