1H-Benzotriazole-1-methanol

HCID 224169

Notes Reactions

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Basic information

CAS: 28539-02-8
Standard SMILES: OCn1nnc2ccccc21
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
Molecular formula: C7H7N3O
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.05891184

Names & identifiers

Preferred name: 1H-Benzotriazole-1-methanol
IUPAC: benzotriazol-1-ylmethanol
English name: 1H-Benzotriazole-1-methanol
Molecular formula: C7H7N3O
Molecular weight: 149.15

Names & synonyms

1H-Benzotriazole-1-methanol28539-02-81H-1,2,3-benzotriazol-1-ylmethanol1H-1,2,3-Benzotriazole-1-methanolDTXSID10279361RefChem:79738DTXCID30230515628-903-0InChI=1/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H1-(Hydroxymethyl)benzotriazolebenzotriazol-1-ylmethanol1-Benzotriazolemethanol

Show more names

1-HydroxyMethyl benzotriazoleNSC 12463AKOS 92621AURORA 19841BenzotriazolemethanolBENZOTRIAZOL-1-YL-METHANOL

(1H-benzo[d][1,2,3]triazol-1-yl)methanol(1H-1,2,3-benzotriazol-1-yl)methanol1-(Hydroxymethyl)-1H-benzotriazole1H-benzotriazol-1-ylmethanolMFCD00179118PY5HS4K4B4NSC12463NSC-12463

Database identifiers

CAS: 28539-02-8
PubChem CID: 224169
DTXSID: DTXSID10279361
UNII: PY5HS4K4B4
EC Number: 628-903-0
Nikkaji: J304.553F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 50.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 150 · 150-152 °C (lit.)
Boiling point: 340.2 · 340.2±25.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 12.8 · 12.80±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
SMILES: N1(CO)C2=CC=CC=C2N=N1
CAS DataBase Reference: 28539 · 28539-02-8(CAS DataBase Reference)
FDA UNII: 5 HS4K4B4 · PY5HS4K4B4
UNSPSC Code: 12352005 · 12352005
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
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
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 · 1 item

UsesCatalyst for:Hydrolysis of phenyl esters of a-furoic acidUsed as:Corrosion inhibitor of iron in aerated acidic mediaReactive oxygen scavengerReactant for:Synthesis of hydroxy-skipped bis-homo-inositols as potential glycosidase inhibitors via Sharpless asymmetric dihydroxylation and substrate-directed anionic hydroxymethylationEnantioselective synthesis of aplysin utilizing a palladium-catalyzed addition of an arylboronic acid to an allenic alcohol, followed by Eschenmoser/Claisen rearrangementSynthesis of substituted dihydroquinoline carboxylic acids as antitumor and HIV-1 integrase inhibitorsGosteli-Claisen rearrangement

Upstream & downstream products

Upstream raw materials

1H-1,2,3-Benzotriazol-1-ylmethyl benzoate 1-(1H-1,2,3-benzotriazol-1-yl)-2,3-butanedione 2-(phenylhydrazone)1-(Phenyldiazenyl)-1-(phenylhydrazono)acetone 2H-Benzotriazole-2-methanol 1H-Benzotriazole Aniline Formaldehyde

Downstream products

tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate 1H-Benzotriazole α-(Hydroxymethyl)benzenacetic acid methyl ester N-(1H-Benzotriazol-1-ylmethyl)benzamide&

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Related reactions

55 records

New reaction record

HRID 156220As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 217442As reactantuspto-grants-2012_06

HRID 321111As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 386051As reactantuspto-grants-2013_02

HRID 388017As reactantuspto-grants-2013_02

HRID 388021As reactantuspto-grants-2013_02

HRID 445026As productuspto-grants-2013_07

HRID 445027As productuspto-grants-2013_07

Compound notes

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