Basic information
- CAS
104-29-0- Standard SMILES
OCC(O)COc1ccc(Cl)cc1- InChIKey
MXOAEAUPQDYUQM-UHFFFAOYSA-N- Molecular formula
- C9H11ClO3
- Average molar mass
- 202.63 g/mol
- Monoisotopic mass
- 202.0396719
Overview
Chlorphenesin is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as an antibacterial drug, a muscle relaxant and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- Chlorphenesin
- IUPAC
- 3-(4-chlorophenoxy)propane-1,2-diol
- English name
- Chlorphenesin
- Molecular formula
- C9H11ClO3
- Molecular weight
- 202.63
Names & synonyms
chlorphenesin104-29-03-(4-Chlorophenoxy)-1,2-propanediol3-(4-chlorophenoxy)propane-1,2-diolChlorphenesinumChlorphenesineClorfenesina1,2-Propanediol, 3-(4-chlorophenoxy)-3-(p-Chlorophenoxy)-1,2-propanediolGlycerol alpha-p-chlorophenyl etherp-Chlorophenyl-alpha-glyceryl ether3-(p-Chlorophenoxy)propane-1,2-diol
Show more names
CHLORPHENSINMYCILDemykonLGB-CPHNSC 64012-ChlorpGechophen
DTXSID0049028I670DAL4SZDTXCID5028954CHEBI:3642RefChem:57031203-192-6ChlorophenesinGecophen
Database identifiers
- CAS
104-29-0- PubChem CID
- 7697
- DTXSID
DTXSID0049028- ChEMBL
CHEMBL388751- ChEBI
CHEBI:3642- UNII
- I670DAL4SZ
- EC Number
- 203-192-6
- Nikkaji
- J5.029F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Chlorphenesin) -> CIR (Cosmetic Ingredient Review)
Preservative
LogP1.2
Solubility1.04e+01 g/L
Melting Point
86–92
78 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 77 · 77-79°C
- Boiling point
- 290.96 °C · 290.96°C (rough estimate)
- Density
- 1.2411 · 1.2411 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.547 · 1.5470 (estimate)
- RTECS
- 4260000 · TY4260000
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 13.44 · 13.44±0.20(Predicted)
- color
- White to Off-White
- Water Solubility
- Slightly soluble in water.
- Cosmetics Ingredients Functions
- ANTIMICROBIALPRESERVATIVE
- Cosmetic Ingredient Review (CIR)
- Chlorphenesin (104-29-0)
- InChIKey
- MXOAEAUPQDYUQM-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)OCC(O)CO
- LogP
- 1.23 at · 1.23 at 23℃
- CAS DataBase Reference
- 104 · 104-29-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 670 DAL4SZ · I670DAL4SZ
- ATC code
- 1 AE07 · D01AE07
- NIST Chemistry Reference
- 1 · 1,2-Propanediol, 3-(4-chlorophenoxy)-(104-29-0)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-37
- WGK Germany
- 2 · WGK 2
- HS Code
- 29094990 · 29094990
- Storage Class
- 13 · 13 - Non Combustible Solids
- REACH Registrations
- Active
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
Danger
H302 (30.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 353 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,2-Propanediol, 3-(4-chlorophenoxy)-
REACH registered substance: Chlorphenesin (EC: 203-192-6)
Chlorphenesin: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,2-Propanediol, 3-(4-chlorophenoxy)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (30.6%)
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- wgk
- WGK 2
- hs_code
- 29094990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36-37
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
ATC Code
D - Dermatologicals
QD - Dermatologicals
PharmacodynamicsChlorphenesin is a muscle relaxant. It blocks nerve impulses (or pain sensations) that are sent to the brain.
Mechanism of ActionThe mechanism of action of chlorphenesin is not well defined, and its effects are measured mainly by subjective responses. It is known that chlorphenesin acts in the central nervous system (CNS) rather than directly on skeletal muscle.
Biological Half-Life2.3-5 hours
Metabolism/MetabolitesHepatic. 85% of a dose excreted within 24 hours as the glucuronide metabolite.
MeSH Pharmacological Classification
A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)
Absorption, Distribution and ExcretionRapid and complete.
Cellular LocationsCytoplasm
Uses & manufacturing
UsesCIR ingredient: Chlorphenesin
Household ProductsInformation on 21 consumer products that contain Chlorphenesin in the following categories is provided:
Use ClassificationCosmetics -> Preservative
Applications
UsesChlorphenesin is an antigen-associated immunosuppressant that inhibits IgE-mediated histamine release. Chlorphenesin is also used as an antimycotic agent.
Useschlorophenesin is a preservative with fungistatic and bactericidal properties.
UsesIt is used for relieving skeletal muscle pain.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖北恒化科技有限公司18064208139 · [email protected]
Connect Chemicals GmbH+49 2102 2077 19 · [email protected]
武汉吉业升化工有限公司027-13545242311 13545242311 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18602735115 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
安徽科迪达化工有限公司0554-2106669 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
南京恩德萨生物科技有限公司025-58862853 18915922038 · [email protected]
上海乾劲化工科技有限公司021-20900665 17321230821 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海东帆化工科技有限公司+86 (21) 3450-0607 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
湖北艺康源化工有限公司027-87182908 18064088908 · [email protected]
济南宝兆医药科技有限公司0531-82371868 13210529039 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
杭州鼎燕化工有限公司0571-87157530-8003 18049756717 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
深圳市森迪生物科技有限公司18126413629 0755-23311925 2355327053 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
深圳市森迪生物科技有限公司18124570582 TEL：0755-23574479 2355327139 · [email protected]
广州卡芬生物科技有限公司18029243487 2355327168 · [email protected]
上海如吉生物科技发展有限公司021-69955236-807 13918189704 · [email protected]
上海跃腾生物技术有限公司021-36031160 13311776681 · [email protected]
Additional notes
DefinitionChEBI: Chlorphenesin is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
Related reactions
6 records
Compound notes
Loading…