CAS 5139-89-9 4-Phenoxybutyryl chloride (HCID 78819)

Substructure search Find similar structures

Basic information

CAS: 5139-89-9
Standard SMILES: O=C(Cl)CCCOc1ccccc1
InChIKey: SYLRFDTUTMLVNM-UHFFFAOYSA-N
Molecular formula: C10H11ClO2
Average molar mass: 198.64 g/mol
Monoisotopic mass: 198.04475727

Names & identifiers

Preferred name: 4-Phenoxybutyryl chloride
IUPAC: 4-phenoxybutanoyl chloride
English name: 4-Phenoxybutyryl chloride
Molecular formula: C10H11ClO2
Molecular weight: 198.65

Names & synonyms

4-Phenoxybutyryl chloride4-phenoxybutanoyl chloride5139-89-9MFCD020940404-PhenoxybutyrylchlorideSCHEMBL351889DTXSID30199390STR073964-Phenoxybutyryl chloride, AldrichCPRAKOS02225978369V6X237D2NS00032269

Show more names

Butanoyl chloride, 4-phenoxy-4-Phenoxybutyric acid chloride4-PHENOXYBUTYRYL CHLORIDE ISO 9001：2015 REACH

Database identifiers

CAS: 5139-89-9
PubChem CID: 78819
DTXSID: DTXSID30199390
UNII: 69V6X237D2
EC Number: 225-903-9
Nikkaji: J297.906C

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 154 · 154-156°C 20mm
refractive index: 1.525 · 1.5250
Flash point: 154 · 154-156°C/20mm
form: solid
Sensitive: Moisture Sensitive
BRN: 2102483 · 2102483
InChI: 1S/C10H11ClO2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey: SYLRFDTUTMLVNM-UHFFFAOYSA-N
SMILES: ClC(=O)CCCOc1ccccc1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Safety data

wgk: WGK 3
ridadr: 3265
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501