CAS 140-18-1 Acetic acid, 2-chloro-, phenylmethyl ester (HCID 8786)

Names & identifiers

Preferred name: Acetic acid, 2-chloro-, phenylmethyl ester
IUPAC: benzyl 2-chloroacetate
English name: Benzyl 2-chloroacetate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

Benzyl monochloracetateAcetic acid, chloro-, phenylmethyl esterMonochloroacetateChloroacetic acid, benzyl esterAcetic acid, 2-chloro-, phenylmethyl esterBenzyl-alpha-chloroacetatePHENYLMETHYL CHLOROACETATEAcetic acid, chloro-, benzyl esterAI3-18343NSC 8061phenylmethyl 2-chloroacetateEINECS 205-400-0

Show more names

AKOS B029322benzyl chloracetateBenzyl 2-chloroacetaBENZYL-(CHLORACETAT)benzylmonochloracetateBenzyl 2-chloroacetatevBenzyl chloroacetate 99%

BRN 2091502SOGXBRHOWDEKQB-UHFFFAOYSA-4-06-00-02264 (Beilstein Handbook Reference)RefChem:552133205-400-0InChI=1/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2benzyl 2-chloroacetateBenzyl chloroacetate

Database identifiers

CAS: 140-18-1
PubChem CID: 8786
DTXSID: DTXSID8059689
UNII: B52EJ32AB5
EC Number: 205-400-0
Nikkaji: J54.189C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Boiling point: 90 °C/1 · 90 °C/1 mmHg (lit.)
Density: 1.215 g/mL · 1.215 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.525(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
Specific Gravity: 1.215 · 1.215
color: Oil
Water Solubility: insoluble
InChI: 1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
SMILES: ClCC(=O)OCc1ccccc1
CAS DataBase Reference: 140 · 140-18-1(CAS DataBase Reference)
FDA UNII: 52 EJ32AB5 · B52EJ32AB5
EPA Substance Registry System: Acetic acid, chloro-, phenylmethyl ester (140-18-1)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 8750000 · AF8750000
TSCA: TSCA listed
HS Code: 29154000 · 29154000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 500 mg/kg · LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Acetic acid, chloro-, phenylmethyl ester

Status: Active Update: 03-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19644

Acetic acid, chloro-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: AF8750000
hs_code: 29154000
Toxicity: LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2-chloro-, phenylmethyl ester: INACTIVE

Applications · 2 items

UsesBenzyl chloroacetate may be used:in the synthesis of monoesters of phosphonoacetic acidin the synthesis of N-benzoyl-glycyl- hydroxyl acetic acid, ester substrate for carboxypeptidase Y catalyzed peptide synthesisas reagent in the total syntheses of the (±)-di-O-methyl ethers of the norlignans sequirin-A, agatharesinol, and hinokiresinol, and of (±)-tri-O-methyl sequirin-E

General DescriptionBenzyl chloroacetate is an ester. Could find usc in Jasmin, Lilac. Appleblossom fragrances, particularly for soap, where this ester has greater fixative effect than the Benzyl acetate. However, this ester must be absolutely acid-free to be permitted or recommended for use in any cosmetic product. The acid is highly corrosive. Older odor-descriptions of this ester seem to indicate that the product has not always been very pure.