Methyl 3,5-dichlorobenzoate

HCID 76192

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Basic information

CAS: 2905-67-1
Standard SMILES: COC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BTEVDFJXGLQUDS-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O2
Average molar mass: 205.03 g/mol
Monoisotopic mass: 203.9744848

Names & identifiers

Preferred name: Methyl 3,5-dichlorobenzoate
IUPAC: methyl 3,5-dichlorobenzoate
English name: 3,5-DICHLOROBENZOIC ACID METHYL ESTER
Molecular formula: C8H6Cl2O2
Molecular weight: 205.04

Names & synonyms

Methyl 3,5-dichlorobenzoate2905-67-1Benzoic acid, 3,5-dichloro-, methyl esterDTXSID70421464GIM06EE3PDTXCID5022146RefChem:814670668-637-2InChI=1/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3,5-DICHLOROBENZOIC ACID METHYL ESTERMFCD00032710Methyl-3,5-dichlorobenzoate

Show more names

RARECHEM AL BF 0057Methylparaben Impurity 22Methyl 3,5-dichlorobenzoate 98%Methyl 3,5-dichlorobenzoate , Tech.Methyl 3,5- Dichlorobenzoate StandardMethyl-3,5-dichlorobenzoate@100 μg/mL in MeOH

Methyl3,5-dichlorobenzoateBUTTPARK 45\07-94Maybridge1_004559UNII-4GIM06EE3PSCHEMBL588343SCHEMBL1816269SCHEMBL6965570SCHEMBL9566147

Database identifiers

CAS: 2905-67-1
PubChem CID: 76192
DTXSID: DTXSID7042146
ChEMBL: CHEMBL3184246
UNII: 4GIM06EE3P
EC Number: 668-637-2
Nikkaji: J45.880E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 56 °C · 56 °C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly, Sonicated)
form: Solid
color: White to Off-White
InChIKey: BTEVDFJXGLQUDS-UHFFFAOYSA-N
CAS DataBase Reference: 2905 · 2905-67-1(CAS DataBase Reference)
FDA UNII: 4 GIM06EE3P · 4GIM06EE3P
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 45 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.