CAS 29654-55-5 3,5-Dihydroxybenzyl alcohol (HCID 34661)

Names & identifiers

Preferred name: 3,5-Dihydroxybenzyl alcohol
IUPAC: 5-(hydroxymethyl)benzene-1,3-diol
English name: 3,5-Dihydroxybenzyl alcohol
Molecular formula: C7H8O3
Molecular weight: 140.14

Names & synonyms

3,5-Dihydroxybenzyl alcohol29654-55-51,3-Benzenediol, 5-(hydroxymethyl)-BENZYL ALCOHOL, 3,5-DIHYDROXY-DTXSID30183830N93GGY9WECRefChem:91546DTXCID70106321249-751-85-(Hydroxymethyl)-1,3-benzenediol5-(Hydroxymethyl)benzene-1,3-diol5-(Hydroxymethyl)resorcinol

Show more names

2-(hydroxymethyl)benzene-1,4-diol3,5-DihydroxybenzylRARECHEM AL BD 02523,5-dihydroxy Methanol3,5-Dihydroxybenzyl alchydroxyMethyl)resorcinol3-dihidroxybenzylalcohol5-Dihydroxybenzylalcohol3，5-dihidroxybenzylalcohol

MFCD000168673,5-DihydroxybenzylalcoholEINECS 249-751-83,5-dihydroxy benzyl alcohol5-HYDROXYMETHYLBENZENE-1,3-DIOLCHEMBL40766145-hydroxymethyl-benzene-1,3-diol3,5-Dihydroxybenzyl alcohol, 99%

Database identifiers

CAS: 29654-55-5
PubChem CID: 34661
DTXSID: DTXSID30183830
ChEMBL: CHEMBL4076614
ChEBI: CHEBI:214756
UNII: N93GGY9WEC
EC Number: 249-751-8
Nikkaji: J41.852H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 95

Physicochemical properties

Melting point: 182 · 182-186 °C (dec.) (lit.)
Boiling point: 216.62 °C · 216.62°C (rough estimate)
Density: 1.2127 · 1.2127 (rough estimate)
refractive index: 1.4638 · 1.4638 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Soluble in DMSO, methanol.
form: Crystalline Powder
pka: 9.23 · 9.23±0.10(Predicted)
color: Off-white to beige-pink or gray
BRN: 2326351 · 2326351
InChI: InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
InChIKey: NGYYFWGABVVEPL-UHFFFAOYSA-N
SMILES: C1(O)=CC(CO)=CC(O)=C1
CAS DataBase Reference: 29654 · 29654-55-5(CAS DataBase Reference)
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 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 1400000 · DO1400000
HS Code: 29052900 · 29052900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 · mouse,LD50,intravenous,750mg/kg (750mg/kg),British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Regulatory information

Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DO1400000
hs_code: 29052900
Toxicity: mouse,LD50,intravenous,750mg/kg (750mg/kg),British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
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 · 4 items

Description3,5-dihydroxybenzyl alcohol: a kind of critical medicine intermediate and chemical intermediate3,5-Dihydroxybenzyl alcohol is a colourless product with a melting point of 182~186℃. It is soluble in water, ethanol, ether, THF and other polar solvents. This compound is a vital pharmaceutical and chemical intermediate and an essential raw material for organic synthesis. It can be used as a raw material to prepare pseudo-choleretic drugs with intellectual property rights in my country, such as pseudo-amyloid, bonicon, bromoprim, and resveratrol. It has antibacterial, anti-inflammatory, anti-tumour, antioxidant, anti-shock, and coronary heart disease prevention and treatment biological activities. It is mainly isolated from Veratrum ussuri and Veratrum hairy spike produced in Northeast China; it can also be used to synthesize pharmaceutical intermediates such as 3,5-dihydroxybenzaldehyde and 3,5-dihydroxybenzoyl ethyl ketone, and can also be used as an additive in the field of fine chemicals such as daily chemicals.

Uses3,5-Dihydroxybenzyl Alcohol is a used as a dendrimer building block.

Uses3,5-Dihydroxybenzyl alcohol may be used as monomer for the synthesis of a series of monodisperse dendritic polyether macromolecules.It may be employed in the synthesis of dimethylsilyl linked dihydroxybenzyl alcohol based dendrimers.

General DescriptionAggregation behavior of 3,5-dihydroxybenzyl alcohol based dendritic polymers has been investigated by dynamic light scattering and transmission electron microscopy. Preparation of dendritic polyether macromolecules based on 3, 5-dihydroxybenzyl alcohol building block and having carboxylate groups as chain-ends has been described.