guaifenesin beta-isomer

HCID 84154

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Basic information

CAS: 14007-09-1
Standard SMILES: COc1ccccc1OC(CO)CO
InChIKey: DTADPBLDQSWASV-UHFFFAOYSA-N
Molecular formula: C10H14O4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.08920892

Names & identifiers

Preferred name: guaifenesin beta-isomer
IUPAC: 2-(2-methoxyphenoxy)propane-1,3-diol
English name: 2-(2-methoxyphenoxy)propane-1,3-diol
Molecular formula: C10H14O4
Molecular weight: 198.22

Names & synonyms

2-(2-Methoxyphenoxy)-1,3-propanediol1,3-Propanediol, 2-(2-methoxyphenoxy)-1,3-Propanediol, 2-(o-methoxyphenoxy)-Guaifenesin beta-isomer2-(o-Methoxyphenoxy)-1,3-propanediolBRN 204937405T4JZ7JLVUNII-05T4JZ7JLVISOGUAIFENESIN (USP-RS)ISOGUAIFENESIN [USP-RS]GUAIFENESIN .BETA.-ISOMERDTXSID60161222

Show more names

Guaifenesin IMpurity BGuaifenesin EP impurity BIsoguaifenesinGUAIFENESIN EP IMP BGuaifenesin IMp. B (EP)Guaifenesin EP Impurity2Ergotamine Ep impurity B2-(2-Methoxyphenoxy)propane-1,3-dio

GUAIFENESIN IMPURITY B (EP IMPURITY)GUAIFENESIN IMPURITY B [EP IMPURITY]GUAIFENESIN BETA-ISOMER (USP IMPURITY)GUAIFENESIN .BETA.-ISOMER [USP IMPURITY]RefChem:201122DTXCID408371314007-09-12-(2-methoxyphenoxy)propane-1,3-diol

Database identifiers

CAS: 14007-09-1
PubChem CID: 84154
DTXSID: DTXSID60161222
UNII: 05T4JZ7JLV
EC Number: 642-036-5

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 52 oC · >52oC (dec.)
Boiling point: 376.9 · 376.9±27.0 °C(Predicted)
Density: 1.195 · 1.195±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
pka: 13.82 · 13.82±0.10(Predicted)
form: Solid
color: White to Off-White
BRN: 2049374 · 2049374
Major Application: pharmaceutical (small molecule)
InChI: 1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-8(6-11)7-12/h2-5,8,11-12H,6-7H2,1H3
InChIKey: DTADPBLDQSWASV-UHFFFAOYSA-N
SMILES: O(C(CO)CO)c1c(cccc1)OC
EWG's Food Scores: 1 · 1
FDA UNII: 5 T4JZ7JLV · 05T4JZ7JLV
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 (100%)

Safety data

wgk: 3
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses2-(2-Methoxyphenoxy)-1,3-propanediol is a impurity of Guaifenesin (G810502. Guaifenesin Impurity D

Uses2-(2-Methoxyphenoxy)-1,3-propanediol is a impurity of Guaifenesin (G810502).

General DescriptionPharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.

Suppliers66 total

天津始加生物医药科技有限公司15022261580 · [email protected]

济南药德生物科技有限公司17805033575; 17805033575 · [email protected]

上海策嵘生物科技有限公司[email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

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Compound notes

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