CAS 110104-60-4 Methyl (E)-4-Chloro-3-methoxy-2-butenoate (HCID 6364655)

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Basic information

CAS: 110104-60-4
Standard SMILES: COC(=O)/C=C(\CCl)OC
InChIKey: JNYMRXDQVPIONI-HWKANZROSA-N
Molecular formula: C6H9ClO3
Average molar mass: 164.59 g/mol

Names & identifiers

Preferred name: Methyl (E)-4-Chloro-3-methoxy-2-butenoate
IUPAC: methyl (E)-4-chloro-3-methoxybut-2-enoate
English name: Methyl (E)-4-chloro-3-methoxy-2-butenoate
Molecular formula: C6H9ClO3
Molecular weight: 164.59

Names & synonyms

110104-60-4Methyl (E)-4-chloro-3-methoxy-2-butenoateRefChem:812407679-649-2(E)-Methyl 4-chloro-3-methoxybut-2-enoateMFCD00071562methyl (E)-4-chloro-3-methoxybut-2-enoatemethyl (2E)-4-chloro-3-methoxybut-2-enoate(E)-4-Chloro-3-methoxy-2-butenoic Acid Methyl Ester4-chloro-3-methoxy-2-E-butenoic acid methyl ester4-Chloro-3-methoxy-2(E)-butenoic acid methyl esterSCHEMBL1066497

Show more names

4-chloro-3-methoxy-2-pentenoate(E)-4-Methyl-3-methoxy-2-butenic acidMethyl(E)-4-Chloro-3-Methoxy-2-butanoateMETHYL 4-CHLORO-3-METHOXY-(E)-2-BUTENOATEMETHYL (2E)-4-CHLORO-3-METHOXY-2-BUTENOATEMethyl trans-4-chloro-3-methoxy-2-butenoateMETHYL 4-CHLORO-3-METHOXY-2-(E)-BUTENOATE,98%

KEA10460AKOS006221479CS-W001859DS-4809Methyl E-4-chloro-3-methoxy-2-butenoateSY053357(E)-Methyl4-chloro-3-methoxybut-2-enoateDB-007632

Database identifiers

CAS: 110104-60-4
PubChem CID: 6364655
EC Number: 679-649-2
Nikkaji: J461.227B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 25 °C · 25 °C
Boiling point: 95 · 95-97 °C (15.002 mmHg)
Density: 1.21 g/mL · 1.21 g/mL at 25 °C(lit.)
refractive index: 1.483 · 1.483-1.485
Flash point: 104 °C · 104 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump
color: White to Light yellow
Water Solubility: Insoluble
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
Hazard Codes: C
Risk Statements: 34 · 34-22
Safety Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

ridadr: 3261
hs_code: 29189990
risk_code: 34-22
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 45-36/37/39-26
hazard_class: 8
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501