4-Methylbenzoyl Chloride
Basic information
- CAS
874-60-2- Standard SMILES
Cc1ccc(C(=O)Cl)cc1- InChIKey
NQUVCRCCRXRJCK-UHFFFAOYSA-N- Molecular formula
- C8H7ClO
- Average molar mass
- 154.59 g/mol
- Monoisotopic mass
- 154.01854252
Names & identifiers
- Preferred name
- 4-Methylbenzoyl Chloride
- IUPAC
- 4-methylbenzoyl chloride
- English name
- p-Toluoyl chloride
- Molecular formula
- C8H7ClO
- Molecular weight
- 154.59
Names & synonyms
4-Methylbenzoyl chloridep-TOLUOYL CHLORIDE874-60-2p-Methylbenzoyl chlorideBenzoyl chloride, 4-methyl-4-Toluoyl chloridep-Toluic acid chloridep-Toluyl chloride4-Methylbenzoic acid chlorideDTXSID5052595EINECS 212-864-8UNII-092E36PWL4
Show more names
PTC2-chloro-5-MethylbenzaldehydeBenzoylchloride,4-methyl-p-Toluoyl chlori4-Methylbenzoyl chlo
BRN 0471492CCRIS 8620092E36PWL44-METHYLBENZENECARBONYL CHLORIDEDTXCID20311684-09-00-01733 (Beilstein Handbook Reference)RefChem:99850InChI=1/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H
Database identifiers
- CAS
874-60-2- PubChem CID
- 13405
- DTXSID
DTXSID5052595- ChEMBL
CHEMBL3561345- UNII
- 092E36PWL4
- EC Number
- 212-864-8
- Nikkaji
- J32.727A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Melting point
- -4 · -4--2 °C (lit.)
- Boiling point
- 225 · 225-227 °C (lit.) 95-96 °C/10 mmHg (lit.)
- Density
- 1.169 g/mL · 1.169 g/mL at 25 °C (lit.)
- vapor density
- 5.33 · 5.33 (vs air)
- vapor pressure
- 0.55 mm · 0.55 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.553(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- Specific Gravity
- 1.169 · 1.169
- color
- Clear colorless to slightly brown
- PH
- 1 · 1 (H2O, 20℃)
- explosive limit
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
This chemical does not meet GHS hazard criteria for 1% (2 of 205) of reports.
Danger
H290 (51.2%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 205 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 09-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25308
4-Toluoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesMet. Corr. 1 (51.2%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XV1660000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45-24/25
- hazard_class
- 8
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 4-methyl-: ACTIVE
Applications
Usesp-Toluoyl chloride was used to prepare antigen, Tolyl-amido-human serum albumin. It is used as a reagent to synthesize (+)-Yashabushitriol, derivatives of Desloratadine.
UsesIntermediates of Liquid Crystals
General Descriptionp-Toluoyl chloride causes the benzoylation of toluene using triflic acid funtionalized mesoporous Zr-TMS catalysts. It causes1,9-diacylation of a dipyrromethane using the hindered Grignard reagent 2,6-dimethylphenylmagnesium bromide.
Upstream & downstream products
Upstream raw materials
Related reactions
523 records
Compound notes
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