Methyl 4-(chloromethyl)benzoate

HCID 36664

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Basic information

CAS: 34040-64-7
Standard SMILES: COC(=O)c1ccc(CCl)cc1
InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: Methyl 4-(chloromethyl)benzoate
IUPAC: methyl 4-(chloromethyl)benzoate
English name: Methyl 4-(chloromethyl)benzoate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

METHYL 4-(CHLOROMETHYL)BENZOATE34040-64-74-(Chloromethyl)benzoic acid methyl esterBenzoic acid, 4-(chloromethyl)-, methyl esterMethyl alpha-chloro-p-toluateMethyl p-(chloromethyl)benzoatep-(Methoxycarbonyl)benzyl chlorideEINECS 251-806-6Methyl .alpha.-chloro-p-toluatep-Toluic acid, .alpha.-chloro-, methyl esterDTXSID30187651RefChem:157568

Show more names

Dapoxetine Impurity 1044-(Methoxycarbonyl)benzyl chlorideMethyl 4-(chloromethyl)benzoate,97%Methyl 4-(Chloromethyl)benzoate >4-Chloromethylbenzoate methyl esterMethyl 4-(chloroMethyl)benzoate, 98%+ALPHA-CHLORO-P-TOLUIC ACID METHYL ESTER

DTXCID90110142p-Toluic acid, alpha-chloro-, methyl ester251-806-6SATDLKYRVXFXRE-UHFFFAOYSA-NMethyl 4-(chloromethyl);benzoateMFCD005112244SJE6GWW8F4-chloromethyl-benzoic acid methyl ester

Database identifiers

CAS: 34040-64-7
PubChem CID: 36664
DTXSID: DTXSID30187651
UNII: 4SJE6GWW8F
EC Number: 251-806-6
Nikkaji: J99.470G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 39 °C · 39 °C
Boiling point: 160 °C · 160 °C
Density: 1.19 · 1.190±0.06 g/cm3(Predicted)
refractive index: 1.52 · 1.52
Flash point: 160 · 160-165°C/30mm
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Methanol
form: Low Melting Solid
color: White
InChI: InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(CCl)C=C1
CAS DataBase Reference: 34040 · 34040-64-7(CAS DataBase Reference)
FDA UNII: 4 SJE6GWW8F · 4SJE6GWW8F
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318-H290-H314
Precautionary statements: 234 · P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a
Hazard Codes: C
Risk Statements: 34 · 34-36/37/38
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · 3261
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

ridadr: 3261
hs_code: 29163990
risk_code: 34-36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H318-H290-H314
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a