Basic information
- CAS
3919-76-4- Standard SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O- InChIKey
WQXUUMUOERZZAE-UHFFFAOYSA-N- Molecular formula
- C11H7Cl2NO3
- Average molar mass
- 272.08 g/mol
- Monoisotopic mass
- 270.9802985
Names & identifiers
- Preferred name
- 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-
- IUPAC
- 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
- English name
- 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid
- Molecular formula
- C11H7Cl2NO3
- Molecular weight
- 272.08
Names & synonyms
3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-GMQ99QP4XQEINECS 223-487-33-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic AcidDTXSID5063233DICLOXACILLIN SODIUM IMPURITY D [EP IMPURITY]DICLOXACILLIN SODIUM IMPURITY D (EP IMPURITY)RefChem:99530DTXCID9039602223-487-3
Show more names
RARECHEM AL BO 1567Dicloxacillin Impurity DDicloxacillin EP Impurity D(2S)-CIS-(+)-HYDROXY LACTUM3-(2,6-dichlorophenyl)-5-methyDicloxacillin Sodium impurity D4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole6-Dichlorophenyl)-5-Methylisoxazole-4-carboxylic acidDicloxacillin Impurity 4(Dicloxacillin EP Impurity D)
3919-76-45-Methyl-3-(2',6'-dichlorophenyl)-4-isoxazolecarboxylic acidMFCD000516583-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acidDicloxacillin Sodium EP Impurity DUNII-GMQ99QP4XQSCHEMBL316185STR04961
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Melting point
- 221 °C · 221 °C
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Yellow
- BRN
- 806524 · 806524
- InChI
- InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
- InChIKey
- WQXUUMUOERZZAE-UHFFFAOYSA-N
- SMILES
- O1C(C)=C(C(O)=O)C(C2=C(Cl)C=CC=C2Cl)=N1
- CAS DataBase Reference
- 3919 · 3919-76-4(CAS DataBase Reference)
- FDA UNII
- 99 QP4XQ · GMQ99QP4XQ
- EPA Substance Registry System
- 4 · 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl- (3919-76-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2935909550
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful
- safety_code
- 22-36/37-36/37/39-26
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-: INACTIVE
Applications
Uses3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid is used in the preparation of isoxazolyl penicillin derivatives.
Uses3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid (Dicloxacillin EP Impurity D) is used in the preparation of isoxazolyl penicillin derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers62 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司
Related reactions
8 records
Compound notes
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