CAS 39720-27-9 4-(Chloromethyl)phenyl acetate (HCID 148312)

Substructure search Find similar structures

Basic information

CAS: 39720-27-9
Standard SMILES: CC(=O)Oc1ccc(CCl)cc1
InChIKey: OKRCXSCDWKJWSW-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.0291072

Names & identifiers

Preferred name: 4-(Chloromethyl)phenyl acetate
IUPAC: [4-(chloromethyl)phenyl] acetate
English name: 4-(Chloromethyl)phenyl acetate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

4-(Chloromethyl)phenyl acetateRefChem:515668628-319-639720-27-9[4-(chloromethyl)phenyl] acetatep-Acetoxybenzyl chloride4-acetoxybenzyl chlorideMFCD00209564SCHEMBL80532CHEMBL226923DTXSID30192806PBA72027

Show more names

Ccris 5104Brn 2440833p-acetoxybenzylchloridealpha-Chloro-p-cresol acetatep-(chloromethyl)phenylacetate4-(chloromethyl)-phenoacetate4-(CHLOROMETHYL)PHENOL ACETATE4-(Chloromethyl)phenyl acetate 98%

EBC-128494-(Chloromethyl)phenyl acetate, 98%AKOS015913348acetic acid 4-chloromethyl-phenyl esterDB-069860NS00124088ST51038356EN300-104049

Database identifiers

CAS: 39720-27-9
PubChem CID: 148312
DTXSID: DTXSID30192806
ChEMBL: CHEMBL226923
EC Number: 628-319-6
Nikkaji: J1.035.407B

Properties

Computed structural properties

XLogP: 2.1
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

Physicochemical properties

Melting point: 31.5 °C · 31.5 °C
Boiling point: 240 °C · 240 °C (lit.)
Density: 1.201 g/mL · 1.201 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 230 °F · >230 °F
form: liquid
InChI: 1S/C9H9ClO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
InChIKey: OKRCXSCDWKJWSW-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(CCl)cc1
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314-H317
Precautionary statements: 261 · P261-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338

Safety & regulation

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: SK4956000
ridadr: UN 3265 8/PG 2
hs_code: 2916399090
risk_code: 34-43-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H302-H314-H317
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1
Precautionary statements: P261-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338