Basic information
- CAS
3446-05-7- Standard SMILES
Cc1cc(O)cc(O)c1Cl- InChIKey
VYGLBTZLOQTMBG-UHFFFAOYSA-N- Molecular formula
- C7H7ClO2
- Average molar mass
- 158.58 g/mol
- Monoisotopic mass
- 158.0134572
Names & identifiers
- Preferred name
- 1,3-Benzenediol, 4-chloro-5-methyl-
- IUPAC
- 4-chloro-5-methylbenzene-1,3-diol
- English name
- 1,3-Benzenediol, 4-chloro-5-methyl-
- Molecular formula
- C7H7ClO2
- Molecular weight
- 158.58
Names & synonyms
3446-05-71,3-Benzenediol, 4-chloro-5-methyl-DTXSID80188032RefChem:1052669DTXCID101105234-chloro-5-methylbenzene-1,3-diol4-ChloroorcinolMFCD016848014-Chloro-5-methylresorcinolBRN 2085572Resorcinol, 4-chloro-5-methyl-SCHEMBL69908
Show more names
4-Chloro-5-methyl-1,3-benzenediol
CHEMBL502498ZB12814-chloro-5-methyl-benzene-1,3-diolAKOS037644310AS-498751,3-Benzenediol, 4-chloro-5-methyl- (9CI)N118493-06-00-04534 (Beilstein Handbook Reference)
Database identifiers
- CAS
3446-05-7- PubChem CID
- 76984
- DTXSID
DTXSID80188032- ChEMBL
CHEMBL502498- Nikkaji
- J13.714F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 118
Physicochemical properties
- Melting point
- 138 · 138-139 °C
- Boiling point
- 138 · 138-139 °C
- Density
- 1.384 · 1.384±0.06 g/cm3(Predicted)
- pka
- 8.39 · 8.39±0.15(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
无锡凯德瑞医药科技有限公司19906241957 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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