Basic information
- 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
- 1.6 %, · 1.6%, 117°F
- Water Solubility
- Reacts with water alcohol.
- Sensitive
- Moisture Sensitive
- BRN
- 471492 · 471492
- CAS DataBase Reference
- 874 · 874-60-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 92 E36PWL4 · 092E36PWL4
- NIST Chemistry Reference
- 4 · 4-Methylbenzoic acid chloride(874-60-2)
- EPA Substance Registry System
- 4 · Benzoyl chloride, 4-methyl- (874-60-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H335
- Precautionary statements
- 261 · P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45-24/25
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 1660000 · XV1660000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
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
- packing_group
- II
- Hazard statements
- H314-H335
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
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
Downstream products
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