Basic information
- Standard SMILES
O=C(O)c1cc(O)cc(O)c1- InChIKey
UYEMGAFJOZZIFP-UHFFFAOYSA-N- Molecular formula
- C7H6O4
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.02660867
Names & identifiers
- Preferred name
- 3,5-Dihydroxybenzoic Acid
- IUPAC
- 3,5-dihydroxybenzoic acid
- English name
- 3,5-Dihydroxybenzoic acid
- Molecular formula
- C7H6O4
- Molecular weight
- 154.12
Names & synonyms
3,5-DIHYDROXYBENZOIC ACID99-10-5alpha-Resorcylic acid5-CarboxyresorcinolBenzoic acid, 3,5-dihydroxy-NSC 229482WC5LMO6L1NSC-22948DTXSID8059184CHEBI:39912RefChem:486870DTXCID3049093
Show more names
α-Resorcylic acidDOHBA3,5-DihydroxybenzoicTerbutaline Impurity ATerbutaline Sulfate Impurity A5-DHBA
202-730-7a-resorcylic acid3,5-DIHYDROXYBENZOATE3,5-Dihydroxybenzoicacid.alpha.-Resorcylic acidMFCD000025123,5-DHBATerbutaline EP Impurity A
Database identifiers
- CAS
99-10-5- PubChem CID
- 7424
- DTXSID
DTXSID8059184- ChEMBL
CHEMBL95308- ChEBI
CHEBI:39912- UNII
- 2WC5LMO6L1
- EC Number
- 202-730-7
- Nikkaji
- J4.961A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
LogP0.86
Melting Point237 °C
Vapor Pressure0.0000021 [mmHg]
Physical Description
Beige powder; [Sigma-Aldrich MSDS]
Solid
Kovats Retention Index1617
Physicochemical properties
- Melting point
- 236 · 236-238 °C (dec.) (lit.)
- Boiling point
- 237.46 °C · 237.46°C (rough estimate)
- Density
- 1.3725 · 1.3725 (rough estimate)
- bulk density
- 700 kg/m3 · 700kg/m3
- refractive index
- 1.64 · 1.6400 (estimate)
- Flash point
- 200 °C · 200 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 50 mg/mL, · Soluble in 50 mg/mL, 95% Ethanol.
- pka
- 4.04 · 4.04(at 25℃)
- form
- Powder
- color
- Off-white to beige
- PH
- 2.3 · 2.3 (10g/l, H2O, 25℃)
- Water Solubility
- 84 g/L · 84 g/L (20 ºC)
- BRN
- 2207864 · 2207864
- InChI
- 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
- InChIKey
- UYEMGAFJOZZIFP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(O)cc(O)c1
- LogP
- 0.86 · 0.860
- CAS DataBase Reference
- 99 · 99-10-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 WC5LMO6L1 · 2WC5LMO6L1
- EPA Substance Registry System
- 3 · Benzoic acid, 3,5-dihydroxy- (99-10-5)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 1 · 1
- RTECS
- 3708000 · VH3708000
- Autoignition Temperature
- 500 °C · >500 °C DIN 51794
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29182990 · 29182990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: 4160 mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.6%): 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 53 reports by companies from 10 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 Information
Chemical: Benzoic acid, 3,5-dihydroxy-
Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258
Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryIntravenous LD50 (mouse) = 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Irrit. 2A (98.1%)；STOT SE 3 (90.6%)
Regulatory information
Regulatory Information
Chemical: Benzoic acid, 3,5-dihydroxy-
Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258
Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- VH3708000
- hs_code
- 29182990
- Toxicity
- LD50 orally in Rabbit: 4160 mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Autoignition Temperature
- >500 °C DIN 51794
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-: ACTIVE
Applications
Uses3,5-Dihydroxybenzoic acid is used in organic synthesis and as intermediate for the pharmaceutical.
Uses3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 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]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
怀化宝华生物科技有限公司0519-82698292 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
杭州布朗生物医药科技有限公司15967138206
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
南京天一化工科技有限公司15150528611 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
江西博阳医药化工有限公司15870608400 · [email protected]
上海尚饮思生化医药有限公司021-021-57872719 13761402923 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
张家港保税区凯利特化工有限公司18606289633 15862625988 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
苏州爱斯鹏药物研发有限责任公司+86-512-86881668
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
上海宸香医药科技有限公司021-20960837 · [email protected]
Additional notes
DefinitionChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5.
Related reactions
45 records
Linked notes
Loading…