CAS 6613-44-1 3,5-Dimethylbenzoyl Chloride (HCID 81088)

Names & identifiers

Preferred name: 3,5-Dimethylbenzoyl Chloride
IUPAC: 3,5-dimethylbenzoyl chloride
English name: 3,5-Dimethylbenzoyl chloride
Molecular formula: C9H9ClO
Molecular weight: 168.62

Names & synonyms

3,5-Dimethylbenzoyl chlorideBenzoyl chloride, 3,5-dimethyl-DTXSID4064420EC 413-010-9RefChem:91599DTXCID5044730413-010-9638-967-16613-44-13,5-dimethylbenzoylchlorideMFCD023137423,5-Dimethyl Benzoyl Chloride

Show more names

m-xylene-5-ca3,5-Dimethylbenzoyl3,5-dimethyl-benzoylchlorid3,5-DimethylbenzoicChlorideBenzoylchloride,3,5-dimethyl-3,5-DimethylbenzoylChloride>3,5- two Methylbenzoyl chloride3,5-Dimethylbenzoic acid chloride

m-Xylene-5-carbonyl ChlorideBA6ZUK53GS3,5 dimethylbenzoyl chloride3.5-dimethylbenzoyl chlorideSCHEMBL3470923,5-Dimethyl-benzoyl chlorideSBB067894AKOS009217951

Database identifiers

CAS: 6613-44-1
PubChem CID: 81088
DTXSID: DTXSID4064420
UNII: BA6ZUK53GS
EC Number: 413-010-9、638-967-1
Nikkaji: J421.824H

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Physicochemical properties

Boiling point: 127 °C · 127 °C / 20mmHg
Density: 1.14 · 1.14
vapor pressure: 5.2 Pa · 5.2Pa at 25℃
refractive index: 1.544 · 1.5440-1.5480
form: clear liquid
color: Colorless to Light yellow
InChI: InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
InChIKey: ZJIOBDJEKDUUCI-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=CC(C)=CC(C)=C1
LogP: 2.85 · 2.85
CAS DataBase Reference: 6613 · 6613-44-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 3 · Benzoyl chloride, 3,5-dimethyl- (6613-44-1)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 303 · H303-H314-H317-H290
Precautionary statements: 501 · P501-P272-P261-P234-P264-P280-P390-P362+P364-P301+P330+P331-P405
Hazard Codes: C
Risk Statements: 34 · 34-43
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · 3265
WGK Germany: 3 · WGK 3
RTECS: 6636900 · DM6636900
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2916399050 · 2916399050
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSkin Sens. 1
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 12-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11892

Hazard Classes and Categories · 4 items

Skin Corr. 1B (100%)

Skin corrosion - category 1B

Skin Corr. 1B

Safety data

wgk: WGK 3
tsca: TSCA listed
rtecs: DM6636900
ridadr: 3265
hs_code: 2916399050
risk_code: 34-43
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H303-H314-H317-H290
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P501-P272-P261-P234-P264-P280-P390-P362+P364-P301+P330+P331-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoyl chloride, 3,5-dimethyl-: INACTIVE

Applications

Uses3,5-Dimethylbenzoyl Chloride-d9 is an intermediate in the synthesis of Methoxyfenozide-d9 (M262768), deuterium labelled Methoxyfenozide (M262765). It is used primarily as an insecticide, and pesticide.