1,3-Benzenediol, 4-methyl-

HCID 10333

Notes Reactions

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Basic information

CAS: 496-73-1
Standard SMILES: Cc1ccc(O)cc1O
InChIKey: FNYDIAAMUCQQDE-UHFFFAOYSA-N
Molecular formula: C7H8O2
Average molar mass: 124.14 g/mol
Monoisotopic mass: 124.05242949

Names & identifiers

Preferred name: 1,3-Benzenediol, 4-methyl-
IUPAC: 4-methylbenzene-1,3-diol
English name: 4-Methylresorcinol
Molecular formula: C7H8O2
Molecular weight: 124.14

Names & synonyms

4-METHYLRESORCINOL1,3-Benzenediol, 4-methyl-EINECS 207-827-8DTXSID2060092RefChem:72452DTXCID5040704207-827-84-methylbenzene-1,3-diol496-73-12,4-DihydroxytolueneMFCD00016452CHEMBL3828450

Show more names

1,3-DIHYDROXY-4-METHYLBENZENE102193-18-0657581_ALDRICH2,4-TOLUENEDIOL4-methyl resourcinol4-methyl-3-benzenediol

4-Methyl-1,3-benzenediol2,4-Dihydroxy-toluene4-Methylresorcinol, 97%SCHEMBL63180SCHEMBL98187ghl.PD_Mitscher_leg0.301SCHEMBL929876SCHEMBL2051690

Database identifiers

CAS: 496-73-1
PubChem CID: 10333
DTXSID: DTXSID2060092
ChEMBL: CHEMBL3828450
EC Number: 207-827-8
Nikkaji: J6.097F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 92

Physicochemical properties

Melting point: 104 · 104-108 °C
Boiling point: 264 ℃ · 264℃
Density: 1.21 · 1.210
refractive index: 1.4922 · 1.4922 (estimate)
Flash point: 130 ℃ · 130℃
storage temp.: Sealed in dry,Room Temperature
pka: 10.05 · 10.05±0.18(Predicted)
form: solid
Appearance: White to light yellow Solid
InChI: InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3
InChIKey: FNYDIAAMUCQQDE-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C)C(O)=C1
EPA Substance Registry System: 1 · 1,3-Benzenediol, 4-methyl- (496-73-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2907290090 · 2907290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 2907290090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Methylbenzene-1,3-diol is a useful research chemical used in the synthesis of (3'R,4'R)-(+)-cis-khellactone derivatives as novel, potent anti-HIV agents.